Entering Link 1 = C:\G09W\l1.exe PID= 812. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\endo_ts4.chk ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: O 1.96712 0.00049 0.39265 C 0.38606 -0.68667 -1.14231 C 0.38575 0.68645 -1.14258 H 0.07636 -1.32076 -1.93771 H 0.07583 1.32015 -1.93816 C 1.43812 -1.14422 -0.20506 C 1.43745 1.14479 -0.20525 O 1.81627 2.23952 0.07209 O 1.81762 -2.23869 0.07239 C -2.2975 -0.69978 -0.65408 C -1.37182 -1.36308 0.10759 C -0.94054 -0.77905 1.44165 C -0.94168 0.77979 1.44126 C -1.37316 1.36251 0.1067 C -2.29816 0.69781 -0.65462 H -2.85178 -1.22677 -1.40688 H -1.24167 -2.42307 -0.00608 H -1.66848 -1.12402 2.16816 H -1.67055 1.12405 2.16718 H -1.24392 2.42252 -0.00775 H -2.85286 1.22371 -1.40787 H 0.01 1.17903 1.75609 H 0.0119 -1.17667 1.75618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3955 calculate D2E/DX2 analytically ! ! R3 R(1,22) 2.6605 calculate D2E/DX2 analytically ! ! R4 R(1,23) 2.6585 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3731 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0633 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.4814 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.7276 calculate D2E/DX2 analytically ! ! R9 R(2,11) 2.2605 calculate D2E/DX2 analytically ! ! R10 R(2,12) 2.9061 calculate D2E/DX2 analytically ! ! R11 R(2,17) 2.6373 calculate D2E/DX2 analytically ! ! R12 R(3,5) 1.0633 calculate D2E/DX2 analytically ! ! R13 R(3,7) 1.4815 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.9064 calculate D2E/DX2 analytically ! ! R15 R(3,14) 2.2609 calculate D2E/DX2 analytically ! ! R16 R(3,15) 2.7279 calculate D2E/DX2 analytically ! ! R17 R(3,20) 2.6377 calculate D2E/DX2 analytically ! ! R18 R(4,10) 2.7692 calculate D2E/DX2 analytically ! ! R19 R(4,11) 2.5065 calculate D2E/DX2 analytically ! ! R20 R(5,14) 2.5066 calculate D2E/DX2 analytically ! ! R21 R(5,15) 2.7696 calculate D2E/DX2 analytically ! ! R22 R(6,9) 1.1912 calculate D2E/DX2 analytically ! ! R23 R(6,11) 2.8357 calculate D2E/DX2 analytically ! ! R24 R(6,12) 2.916 calculate D2E/DX2 analytically ! ! R25 R(6,23) 2.4252 calculate D2E/DX2 analytically ! ! R26 R(7,8) 1.1911 calculate D2E/DX2 analytically ! ! R27 R(7,13) 2.9162 calculate D2E/DX2 analytically ! ! R28 R(7,14) 2.8362 calculate D2E/DX2 analytically ! ! R29 R(7,22) 2.426 calculate D2E/DX2 analytically ! ! R30 R(8,22) 2.6876 calculate D2E/DX2 analytically ! ! R31 R(9,23) 2.6877 calculate D2E/DX2 analytically ! ! R32 R(10,11) 1.37 calculate D2E/DX2 analytically ! ! R33 R(10,15) 1.3976 calculate D2E/DX2 analytically ! ! R34 R(10,16) 1.0731 calculate D2E/DX2 analytically ! ! R35 R(11,12) 1.5188 calculate D2E/DX2 analytically ! ! R36 R(11,17) 1.074 calculate D2E/DX2 analytically ! ! R37 R(12,13) 1.5588 calculate D2E/DX2 analytically ! ! R38 R(12,18) 1.0848 calculate D2E/DX2 analytically ! ! R39 R(12,23) 1.079 calculate D2E/DX2 analytically ! ! R40 R(13,14) 1.5188 calculate D2E/DX2 analytically ! ! R41 R(13,19) 1.0848 calculate D2E/DX2 analytically ! ! R42 R(13,22) 1.079 calculate D2E/DX2 analytically ! ! R43 R(14,15) 1.3701 calculate D2E/DX2 analytically ! ! R44 R(14,20) 1.074 calculate D2E/DX2 analytically ! ! R45 R(15,21) 1.0731 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 110.1958 calculate D2E/DX2 analytically ! ! A2 A(6,1,22) 107.6986 calculate D2E/DX2 analytically ! ! A3 A(7,1,23) 107.6789 calculate D2E/DX2 analytically ! ! A4 A(22,1,23) 52.5758 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 126.5918 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 108.0074 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 90.265 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 107.4077 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 91.8261 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 131.1734 calculate D2E/DX2 analytically ! ! A11 A(4,2,6) 119.7305 calculate D2E/DX2 analytically ! ! A12 A(4,2,12) 120.8787 calculate D2E/DX2 analytically ! ! A13 A(4,2,17) 75.5168 calculate D2E/DX2 analytically ! ! A14 A(6,2,10) 125.7301 calculate D2E/DX2 analytically ! ! A15 A(6,2,17) 87.8448 calculate D2E/DX2 analytically ! ! A16 A(10,2,12) 52.5248 calculate D2E/DX2 analytically ! ! A17 A(10,2,17) 46.5685 calculate D2E/DX2 analytically ! ! A18 A(12,2,17) 46.7064 calculate D2E/DX2 analytically ! ! A19 A(2,3,5) 126.5982 calculate D2E/DX2 analytically ! ! A20 A(2,3,7) 108.0047 calculate D2E/DX2 analytically ! ! A21 A(2,3,13) 91.8357 calculate D2E/DX2 analytically ! ! A22 A(2,3,14) 107.4027 calculate D2E/DX2 analytically ! ! A23 A(2,3,15) 90.2489 calculate D2E/DX2 analytically ! ! A24 A(2,3,20) 131.1641 calculate D2E/DX2 analytically ! ! A25 A(5,3,7) 119.7321 calculate D2E/DX2 analytically ! ! A26 A(5,3,13) 120.8591 calculate D2E/DX2 analytically ! ! A27 A(5,3,20) 75.4969 calculate D2E/DX2 analytically ! ! A28 A(7,3,15) 125.7313 calculate D2E/DX2 analytically ! ! A29 A(7,3,20) 87.8662 calculate D2E/DX2 analytically ! ! A30 A(13,3,15) 52.5175 calculate D2E/DX2 analytically ! ! A31 A(13,3,20) 46.7012 calculate D2E/DX2 analytically ! ! A32 A(15,3,20) 46.5628 calculate D2E/DX2 analytically ! ! A33 A(1,6,2) 106.6687 calculate D2E/DX2 analytically ! ! A34 A(1,6,9) 122.2193 calculate D2E/DX2 analytically ! ! A35 A(1,6,11) 113.061 calculate D2E/DX2 analytically ! ! A36 A(1,6,12) 87.9725 calculate D2E/DX2 analytically ! ! A37 A(2,6,9) 131.102 calculate D2E/DX2 analytically ! ! A38 A(2,6,23) 95.6312 calculate D2E/DX2 analytically ! ! A39 A(9,6,11) 102.6561 calculate D2E/DX2 analytically ! ! A40 A(9,6,12) 104.0883 calculate D2E/DX2 analytically ! ! A41 A(11,6,23) 47.7066 calculate D2E/DX2 analytically ! ! A42 A(1,7,3) 106.6687 calculate D2E/DX2 analytically ! ! A43 A(1,7,8) 122.2183 calculate D2E/DX2 analytically ! ! A44 A(1,7,13) 88.0007 calculate D2E/DX2 analytically ! ! A45 A(1,7,14) 113.0754 calculate D2E/DX2 analytically ! ! A46 A(3,7,8) 131.1031 calculate D2E/DX2 analytically ! ! A47 A(3,7,22) 95.6344 calculate D2E/DX2 analytically ! ! A48 A(8,7,13) 104.0652 calculate D2E/DX2 analytically ! ! A49 A(8,7,14) 102.6498 calculate D2E/DX2 analytically ! ! A50 A(14,7,22) 47.6951 calculate D2E/DX2 analytically ! ! A51 A(2,10,15) 89.747 calculate D2E/DX2 analytically ! ! A52 A(2,10,16) 112.6408 calculate D2E/DX2 analytically ! ! A53 A(4,10,15) 102.9714 calculate D2E/DX2 analytically ! ! A54 A(4,10,16) 90.4284 calculate D2E/DX2 analytically ! ! A55 A(11,10,15) 118.9917 calculate D2E/DX2 analytically ! ! A56 A(11,10,16) 120.0809 calculate D2E/DX2 analytically ! ! A57 A(15,10,16) 119.3767 calculate D2E/DX2 analytically ! ! A58 A(4,11,6) 48.4098 calculate D2E/DX2 analytically ! ! A59 A(4,11,12) 123.1058 calculate D2E/DX2 analytically ! ! A60 A(4,11,17) 81.9684 calculate D2E/DX2 analytically ! ! A61 A(6,11,10) 124.8094 calculate D2E/DX2 analytically ! ! A62 A(6,11,17) 86.814 calculate D2E/DX2 analytically ! ! A63 A(10,11,12) 119.6045 calculate D2E/DX2 analytically ! ! A64 A(10,11,17) 120.0584 calculate D2E/DX2 analytically ! ! A65 A(12,11,17) 115.9811 calculate D2E/DX2 analytically ! ! A66 A(2,12,13) 88.1847 calculate D2E/DX2 analytically ! ! A67 A(2,12,18) 155.7753 calculate D2E/DX2 analytically ! ! A68 A(2,12,23) 82.4123 calculate D2E/DX2 analytically ! ! A69 A(6,12,13) 97.2203 calculate D2E/DX2 analytically ! ! A70 A(6,12,18) 152.3489 calculate D2E/DX2 analytically ! ! A71 A(11,12,13) 112.588 calculate D2E/DX2 analytically ! ! A72 A(11,12,18) 105.9871 calculate D2E/DX2 analytically ! ! A73 A(11,12,23) 111.4075 calculate D2E/DX2 analytically ! ! A74 A(13,12,18) 108.5233 calculate D2E/DX2 analytically ! ! A75 A(13,12,23) 111.6693 calculate D2E/DX2 analytically ! ! A76 A(18,12,23) 106.2563 calculate D2E/DX2 analytically ! ! A77 A(3,13,12) 88.1535 calculate D2E/DX2 analytically ! ! A78 A(3,13,19) 155.7836 calculate D2E/DX2 analytically ! ! A79 A(3,13,22) 82.4403 calculate D2E/DX2 analytically ! ! A80 A(7,13,12) 97.1639 calculate D2E/DX2 analytically ! ! A81 A(7,13,19) 152.4069 calculate D2E/DX2 analytically ! ! A82 A(12,13,14) 112.5883 calculate D2E/DX2 analytically ! ! A83 A(12,13,19) 108.523 calculate D2E/DX2 analytically ! ! A84 A(12,13,22) 111.6721 calculate D2E/DX2 analytically ! ! A85 A(14,13,19) 105.9837 calculate D2E/DX2 analytically ! ! A86 A(14,13,22) 111.4071 calculate D2E/DX2 analytically ! ! A87 A(19,13,22) 106.2568 calculate D2E/DX2 analytically ! ! A88 A(5,14,7) 48.4033 calculate D2E/DX2 analytically ! ! A89 A(5,14,13) 123.1014 calculate D2E/DX2 analytically ! ! A90 A(5,14,20) 81.9622 calculate D2E/DX2 analytically ! ! A91 A(7,14,15) 124.7981 calculate D2E/DX2 analytically ! ! A92 A(7,14,20) 86.8352 calculate D2E/DX2 analytically ! ! A93 A(13,14,15) 119.5995 calculate D2E/DX2 analytically ! ! A94 A(13,14,20) 115.9853 calculate D2E/DX2 analytically ! ! A95 A(15,14,20) 120.0583 calculate D2E/DX2 analytically ! ! A96 A(3,15,10) 89.7391 calculate D2E/DX2 analytically ! ! A97 A(3,15,21) 112.6464 calculate D2E/DX2 analytically ! ! A98 A(5,15,10) 102.9726 calculate D2E/DX2 analytically ! ! A99 A(5,15,21) 90.4389 calculate D2E/DX2 analytically ! ! A100 A(10,15,14) 118.9883 calculate D2E/DX2 analytically ! ! A101 A(10,15,21) 119.378 calculate D2E/DX2 analytically ! ! A102 A(14,15,21) 120.0837 calculate D2E/DX2 analytically ! ! A103 A(1,22,8) 50.1552 calculate D2E/DX2 analytically ! ! A104 A(1,22,13) 109.5963 calculate D2E/DX2 analytically ! ! A105 A(8,22,13) 123.7769 calculate D2E/DX2 analytically ! ! A106 A(1,23,9) 50.1736 calculate D2E/DX2 analytically ! ! A107 A(1,23,12) 109.6645 calculate D2E/DX2 analytically ! ! A108 A(9,23,12) 123.7833 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,2) -6.7279 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,9) 174.3041 calculate D2E/DX2 analytically ! ! D3 D(7,1,6,11) -62.3449 calculate D2E/DX2 analytically ! ! D4 D(7,1,6,12) -80.2938 calculate D2E/DX2 analytically ! ! D5 D(22,1,6,2) 62.4432 calculate D2E/DX2 analytically ! ! D6 D(22,1,6,9) -116.5248 calculate D2E/DX2 analytically ! ! D7 D(22,1,6,11) 6.8262 calculate D2E/DX2 analytically ! ! D8 D(22,1,6,12) -11.1226 calculate D2E/DX2 analytically ! ! D9 D(6,1,7,3) 6.7203 calculate D2E/DX2 analytically ! ! D10 D(6,1,7,8) -174.3087 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) 80.2987 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,14) 62.3357 calculate D2E/DX2 analytically ! ! D13 D(23,1,7,3) -62.4834 calculate D2E/DX2 analytically ! ! D14 D(23,1,7,8) 116.4876 calculate D2E/DX2 analytically ! ! D15 D(23,1,7,13) 11.0949 calculate D2E/DX2 analytically ! ! D16 D(23,1,7,14) -6.868 calculate D2E/DX2 analytically ! ! D17 D(6,1,22,8) -133.6464 calculate D2E/DX2 analytically ! ! D18 D(6,1,22,13) -15.5119 calculate D2E/DX2 analytically ! ! D19 D(23,1,22,8) -170.2868 calculate D2E/DX2 analytically ! ! D20 D(23,1,22,13) -52.1523 calculate D2E/DX2 analytically ! ! D21 D(7,1,23,9) 133.6526 calculate D2E/DX2 analytically ! ! D22 D(7,1,23,12) 15.562 calculate D2E/DX2 analytically ! ! D23 D(22,1,23,9) 170.2563 calculate D2E/DX2 analytically ! ! D24 D(22,1,23,12) 52.1658 calculate D2E/DX2 analytically ! ! D25 D(4,2,3,5) -0.001 calculate D2E/DX2 analytically ! ! D26 D(4,2,3,7) -152.9884 calculate D2E/DX2 analytically ! ! D27 D(4,2,3,13) 131.5299 calculate D2E/DX2 analytically ! ! D28 D(4,2,3,14) 104.1108 calculate D2E/DX2 analytically ! ! D29 D(4,2,3,15) 79.0253 calculate D2E/DX2 analytically ! ! D30 D(4,2,3,20) 103.5872 calculate D2E/DX2 analytically ! ! D31 D(6,2,3,5) 152.9747 calculate D2E/DX2 analytically ! ! D32 D(6,2,3,7) -0.0128 calculate D2E/DX2 analytically ! ! D33 D(6,2,3,13) -75.4945 calculate D2E/DX2 analytically ! ! D34 D(6,2,3,14) -102.9135 calculate D2E/DX2 analytically ! ! D35 D(6,2,3,15) -127.999 calculate D2E/DX2 analytically ! ! D36 D(6,2,3,20) -103.4372 calculate D2E/DX2 analytically ! ! D37 D(10,2,3,5) -79.033 calculate D2E/DX2 analytically ! ! D38 D(10,2,3,7) 127.9796 calculate D2E/DX2 analytically ! ! D39 D(10,2,3,13) 52.4979 calculate D2E/DX2 analytically ! ! D40 D(10,2,3,14) 25.0788 calculate D2E/DX2 analytically ! ! D41 D(10,2,3,15) -0.0067 calculate D2E/DX2 analytically ! ! D42 D(10,2,3,20) 24.5552 calculate D2E/DX2 analytically ! ! D43 D(11,2,3,5) -104.1304 calculate D2E/DX2 analytically ! ! D44 D(11,2,3,7) 102.8821 calculate D2E/DX2 analytically ! ! D45 D(11,2,3,13) 27.4004 calculate D2E/DX2 analytically ! ! D46 D(11,2,3,14) -0.0186 calculate D2E/DX2 analytically ! ! D47 D(11,2,3,15) -25.1041 calculate D2E/DX2 analytically ! ! D48 D(11,2,3,20) -0.5423 calculate D2E/DX2 analytically ! ! D49 D(12,2,3,5) -131.5456 calculate D2E/DX2 analytically ! ! D50 D(12,2,3,7) 75.4669 calculate D2E/DX2 analytically ! ! D51 D(12,2,3,13) -0.0147 calculate D2E/DX2 analytically ! ! D52 D(12,2,3,14) -27.4338 calculate D2E/DX2 analytically ! ! D53 D(12,2,3,15) -52.5193 calculate D2E/DX2 analytically ! ! D54 D(12,2,3,20) -27.9574 calculate D2E/DX2 analytically ! ! D55 D(17,2,3,5) -103.624 calculate D2E/DX2 analytically ! ! D56 D(17,2,3,7) 103.3885 calculate D2E/DX2 analytically ! ! D57 D(17,2,3,13) 27.9068 calculate D2E/DX2 analytically ! ! D58 D(17,2,3,14) 0.4878 calculate D2E/DX2 analytically ! ! D59 D(17,2,3,15) -24.5978 calculate D2E/DX2 analytically ! ! D60 D(17,2,3,20) -0.0359 calculate D2E/DX2 analytically ! ! D61 D(3,2,6,1) 4.0501 calculate D2E/DX2 analytically ! ! D62 D(3,2,6,9) -177.1085 calculate D2E/DX2 analytically ! ! D63 D(3,2,6,23) 88.9758 calculate D2E/DX2 analytically ! ! D64 D(4,2,6,1) 159.2083 calculate D2E/DX2 analytically ! ! D65 D(4,2,6,9) -21.9504 calculate D2E/DX2 analytically ! ! D66 D(4,2,6,23) -115.866 calculate D2E/DX2 analytically ! ! D67 D(10,2,6,1) -99.8265 calculate D2E/DX2 analytically ! ! D68 D(10,2,6,9) 79.0149 calculate D2E/DX2 analytically ! ! D69 D(10,2,6,23) -14.9008 calculate D2E/DX2 analytically ! ! D70 D(17,2,6,1) -128.833 calculate D2E/DX2 analytically ! ! D71 D(17,2,6,9) 50.0083 calculate D2E/DX2 analytically ! ! D72 D(17,2,6,23) -43.9073 calculate D2E/DX2 analytically ! ! D73 D(3,2,10,15) 0.013 calculate D2E/DX2 analytically ! ! D74 D(3,2,10,16) 121.9964 calculate D2E/DX2 analytically ! ! D75 D(6,2,10,15) 112.604 calculate D2E/DX2 analytically ! ! D76 D(6,2,10,16) -125.4126 calculate D2E/DX2 analytically ! ! D77 D(12,2,10,15) 92.1109 calculate D2E/DX2 analytically ! ! D78 D(12,2,10,16) -145.9057 calculate D2E/DX2 analytically ! ! D79 D(17,2,10,15) 154.4605 calculate D2E/DX2 analytically ! ! D80 D(17,2,10,16) -83.5562 calculate D2E/DX2 analytically ! ! D81 D(3,2,12,13) 0.0275 calculate D2E/DX2 analytically ! ! D82 D(3,2,12,18) 134.7929 calculate D2E/DX2 analytically ! ! D83 D(3,2,12,23) -112.1155 calculate D2E/DX2 analytically ! ! D84 D(4,2,12,13) -135.532 calculate D2E/DX2 analytically ! ! D85 D(4,2,12,18) -0.7666 calculate D2E/DX2 analytically ! ! D86 D(4,2,12,23) 112.325 calculate D2E/DX2 analytically ! ! D87 D(10,2,12,13) -88.9061 calculate D2E/DX2 analytically ! ! D88 D(10,2,12,18) 45.8593 calculate D2E/DX2 analytically ! ! D89 D(10,2,12,23) 158.9509 calculate D2E/DX2 analytically ! ! D90 D(17,2,12,13) -151.0083 calculate D2E/DX2 analytically ! ! D91 D(17,2,12,18) -16.2429 calculate D2E/DX2 analytically ! ! D92 D(17,2,12,23) 96.8487 calculate D2E/DX2 analytically ! ! D93 D(2,3,7,1) -4.029 calculate D2E/DX2 analytically ! ! D94 D(2,3,7,8) 177.1263 calculate D2E/DX2 analytically ! ! D95 D(2,3,7,22) -89.015 calculate D2E/DX2 analytically ! ! D96 D(5,3,7,1) -159.1997 calculate D2E/DX2 analytically ! ! D97 D(5,3,7,8) 21.9556 calculate D2E/DX2 analytically ! ! D98 D(5,3,7,22) 115.8143 calculate D2E/DX2 analytically ! ! D99 D(15,3,7,1) 99.8245 calculate D2E/DX2 analytically ! ! D100 D(15,3,7,8) -79.0202 calculate D2E/DX2 analytically ! ! D101 D(15,3,7,22) 14.8385 calculate D2E/DX2 analytically ! ! D102 D(20,3,7,1) 128.8522 calculate D2E/DX2 analytically ! ! D103 D(20,3,7,8) -49.9925 calculate D2E/DX2 analytically ! ! D104 D(20,3,7,22) 43.8662 calculate D2E/DX2 analytically ! ! D105 D(2,3,13,12) 0.0275 calculate D2E/DX2 analytically ! ! D106 D(2,3,13,19) -134.6585 calculate D2E/DX2 analytically ! ! D107 D(2,3,13,22) 112.1758 calculate D2E/DX2 analytically ! ! D108 D(5,3,13,12) 135.5912 calculate D2E/DX2 analytically ! ! D109 D(5,3,13,19) 0.9051 calculate D2E/DX2 analytically ! ! D110 D(5,3,13,22) -112.2606 calculate D2E/DX2 analytically ! ! D111 D(15,3,13,12) 88.9331 calculate D2E/DX2 analytically ! ! D112 D(15,3,13,19) -45.7529 calculate D2E/DX2 analytically ! ! D113 D(15,3,13,22) -158.9186 calculate D2E/DX2 analytically ! ! D114 D(20,3,13,12) 151.0339 calculate D2E/DX2 analytically ! ! D115 D(20,3,13,19) 16.3479 calculate D2E/DX2 analytically ! ! D116 D(20,3,13,22) -96.8178 calculate D2E/DX2 analytically ! ! D117 D(2,3,15,10) 0.013 calculate D2E/DX2 analytically ! ! D118 D(2,3,15,21) -121.9693 calculate D2E/DX2 analytically ! ! D119 D(7,3,15,10) -112.5624 calculate D2E/DX2 analytically ! ! D120 D(7,3,15,21) 125.4553 calculate D2E/DX2 analytically ! ! D121 D(13,3,15,10) -92.1095 calculate D2E/DX2 analytically ! ! D122 D(13,3,15,21) 145.9082 calculate D2E/DX2 analytically ! ! D123 D(20,3,15,10) -154.4585 calculate D2E/DX2 analytically ! ! D124 D(20,3,15,21) 83.5592 calculate D2E/DX2 analytically ! ! D125 D(2,4,10,11) -61.1983 calculate D2E/DX2 analytically ! ! D126 D(3,5,14,15) -108.9836 calculate D2E/DX2 analytically ! ! D127 D(1,6,11,4) 123.1851 calculate D2E/DX2 analytically ! ! D128 D(1,6,11,10) 80.3604 calculate D2E/DX2 analytically ! ! D129 D(1,6,11,17) -154.7296 calculate D2E/DX2 analytically ! ! D130 D(9,6,11,4) -103.2246 calculate D2E/DX2 analytically ! ! D131 D(9,6,11,10) -146.0493 calculate D2E/DX2 analytically ! ! D132 D(9,6,11,17) -21.1393 calculate D2E/DX2 analytically ! ! D133 D(23,6,11,4) 179.6434 calculate D2E/DX2 analytically ! ! D134 D(23,6,11,10) 136.8187 calculate D2E/DX2 analytically ! ! D135 D(23,6,11,17) -98.2713 calculate D2E/DX2 analytically ! ! D136 D(1,6,12,13) 34.6667 calculate D2E/DX2 analytically ! ! D137 D(1,6,12,18) -124.0552 calculate D2E/DX2 analytically ! ! D138 D(9,6,12,13) 157.4289 calculate D2E/DX2 analytically ! ! D139 D(9,6,12,18) -1.2929 calculate D2E/DX2 analytically ! ! D140 D(1,7,13,12) -34.6194 calculate D2E/DX2 analytically ! ! D141 D(1,7,13,19) 124.0905 calculate D2E/DX2 analytically ! ! D142 D(8,7,13,12) -157.3857 calculate D2E/DX2 analytically ! ! D143 D(8,7,13,19) 1.3243 calculate D2E/DX2 analytically ! ! D144 D(1,7,14,5) -123.1739 calculate D2E/DX2 analytically ! ! D145 D(1,7,14,15) -80.3092 calculate D2E/DX2 analytically ! ! D146 D(1,7,14,20) 154.7684 calculate D2E/DX2 analytically ! ! D147 D(8,7,14,5) 103.2318 calculate D2E/DX2 analytically ! ! D148 D(8,7,14,15) 146.0965 calculate D2E/DX2 analytically ! ! D149 D(8,7,14,20) 21.1741 calculate D2E/DX2 analytically ! ! D150 D(22,7,14,5) -179.6989 calculate D2E/DX2 analytically ! ! D151 D(22,7,14,15) -136.8342 calculate D2E/DX2 analytically ! ! D152 D(22,7,14,20) 98.2434 calculate D2E/DX2 analytically ! ! D153 D(15,10,11,6) -60.5186 calculate D2E/DX2 analytically ! ! D154 D(15,10,11,12) 34.9305 calculate D2E/DX2 analytically ! ! D155 D(15,10,11,17) -169.4324 calculate D2E/DX2 analytically ! ! D156 D(16,10,11,6) 105.1965 calculate D2E/DX2 analytically ! ! D157 D(16,10,11,12) -159.3544 calculate D2E/DX2 analytically ! ! D158 D(16,10,11,17) -3.7173 calculate D2E/DX2 analytically ! ! D159 D(2,10,15,3) -0.0066 calculate D2E/DX2 analytically ! ! D160 D(2,10,15,5) 18.0801 calculate D2E/DX2 analytically ! ! D161 D(2,10,15,14) -49.7676 calculate D2E/DX2 analytically ! ! D162 D(2,10,15,21) 116.0531 calculate D2E/DX2 analytically ! ! D163 D(4,10,15,3) -18.1047 calculate D2E/DX2 analytically ! ! D164 D(4,10,15,5) -0.018 calculate D2E/DX2 analytically ! ! D165 D(4,10,15,14) -67.8657 calculate D2E/DX2 analytically ! ! D166 D(4,10,15,21) 97.955 calculate D2E/DX2 analytically ! ! D167 D(11,10,15,3) 49.7529 calculate D2E/DX2 analytically ! ! D168 D(11,10,15,5) 67.8396 calculate D2E/DX2 analytically ! ! D169 D(11,10,15,14) -0.0081 calculate D2E/DX2 analytically ! ! D170 D(11,10,15,21) 165.8126 calculate D2E/DX2 analytically ! ! D171 D(16,10,15,3) -116.0642 calculate D2E/DX2 analytically ! ! D172 D(16,10,15,5) -97.9775 calculate D2E/DX2 analytically ! ! D173 D(16,10,15,14) -165.8252 calculate D2E/DX2 analytically ! ! D174 D(16,10,15,21) -0.0045 calculate D2E/DX2 analytically ! ! D175 D(4,11,12,13) 72.9737 calculate D2E/DX2 analytically ! ! D176 D(4,11,12,18) -168.5291 calculate D2E/DX2 analytically ! ! D177 D(4,11,12,23) -53.3723 calculate D2E/DX2 analytically ! ! D178 D(10,11,12,13) -32.8311 calculate D2E/DX2 analytically ! ! D179 D(10,11,12,18) 85.6661 calculate D2E/DX2 analytically ! ! D180 D(10,11,12,23) -159.1771 calculate D2E/DX2 analytically ! ! D181 D(17,11,12,13) 170.5707 calculate D2E/DX2 analytically ! ! D182 D(17,11,12,18) -70.9321 calculate D2E/DX2 analytically ! ! D183 D(17,11,12,23) 44.2247 calculate D2E/DX2 analytically ! ! D184 D(2,12,13,3) -0.013 calculate D2E/DX2 analytically ! ! D185 D(2,12,13,7) -28.1418 calculate D2E/DX2 analytically ! ! D186 D(2,12,13,14) 45.0792 calculate D2E/DX2 analytically ! ! D187 D(2,12,13,19) 162.0747 calculate D2E/DX2 analytically ! ! D188 D(2,12,13,22) -81.128 calculate D2E/DX2 analytically ! ! D189 D(6,12,13,3) 28.111 calculate D2E/DX2 analytically ! ! D190 D(6,12,13,7) -0.0178 calculate D2E/DX2 analytically ! ! D191 D(6,12,13,14) 73.2031 calculate D2E/DX2 analytically ! ! D192 D(6,12,13,19) -169.8014 calculate D2E/DX2 analytically ! ! D193 D(6,12,13,22) -53.0041 calculate D2E/DX2 analytically ! ! D194 D(11,12,13,3) -45.1204 calculate D2E/DX2 analytically ! ! D195 D(11,12,13,7) -73.2492 calculate D2E/DX2 analytically ! ! D196 D(11,12,13,14) -0.0282 calculate D2E/DX2 analytically ! ! D197 D(11,12,13,19) 116.9673 calculate D2E/DX2 analytically ! ! D198 D(11,12,13,22) -126.2354 calculate D2E/DX2 analytically ! ! D199 D(18,12,13,3) -162.12 calculate D2E/DX2 analytically ! ! D200 D(18,12,13,7) 169.7512 calculate D2E/DX2 analytically ! ! D201 D(18,12,13,14) -117.0279 calculate D2E/DX2 analytically ! ! D202 D(18,12,13,19) -0.0324 calculate D2E/DX2 analytically ! ! D203 D(18,12,13,22) 116.7649 calculate D2E/DX2 analytically ! ! D204 D(23,12,13,3) 81.0848 calculate D2E/DX2 analytically ! ! D205 D(23,12,13,7) 52.956 calculate D2E/DX2 analytically ! ! D206 D(23,12,13,14) 126.177 calculate D2E/DX2 analytically ! ! D207 D(23,12,13,19) -116.8275 calculate D2E/DX2 analytically ! ! D208 D(23,12,13,22) -0.0302 calculate D2E/DX2 analytically ! ! D209 D(2,12,23,1) 35.343 calculate D2E/DX2 analytically ! ! D210 D(2,12,23,9) -19.2609 calculate D2E/DX2 analytically ! ! D211 D(11,12,23,1) 77.2013 calculate D2E/DX2 analytically ! ! D212 D(11,12,23,9) 22.5973 calculate D2E/DX2 analytically ! ! D213 D(13,12,23,1) -49.6478 calculate D2E/DX2 analytically ! ! D214 D(13,12,23,9) -104.2517 calculate D2E/DX2 analytically ! ! D215 D(18,12,23,1) -167.8083 calculate D2E/DX2 analytically ! ! D216 D(18,12,23,9) 137.5878 calculate D2E/DX2 analytically ! ! D217 D(12,13,14,5) -72.9417 calculate D2E/DX2 analytically ! ! D218 D(12,13,14,15) 32.8731 calculate D2E/DX2 analytically ! ! D219 D(12,13,14,20) -170.5309 calculate D2E/DX2 analytically ! ! D220 D(19,13,14,5) 168.5634 calculate D2E/DX2 analytically ! ! D221 D(19,13,14,15) -85.6218 calculate D2E/DX2 analytically ! ! D222 D(19,13,14,20) 70.9742 calculate D2E/DX2 analytically ! ! D223 D(22,13,14,5) 53.408 calculate D2E/DX2 analytically ! ! D224 D(22,13,14,15) 159.2228 calculate D2E/DX2 analytically ! ! D225 D(22,13,14,20) -44.1811 calculate D2E/DX2 analytically ! ! D226 D(3,13,22,1) -35.3529 calculate D2E/DX2 analytically ! ! D227 D(3,13,22,8) 19.1903 calculate D2E/DX2 analytically ! ! D228 D(12,13,22,1) 49.615 calculate D2E/DX2 analytically ! ! D229 D(12,13,22,8) 104.1582 calculate D2E/DX2 analytically ! ! D230 D(14,13,22,1) -77.2364 calculate D2E/DX2 analytically ! ! D231 D(14,13,22,8) -22.6932 calculate D2E/DX2 analytically ! ! D232 D(19,13,22,1) 167.777 calculate D2E/DX2 analytically ! ! D233 D(19,13,22,8) -137.6798 calculate D2E/DX2 analytically ! ! D234 D(7,14,15,10) 60.495 calculate D2E/DX2 analytically ! ! D235 D(7,14,15,21) -105.2235 calculate D2E/DX2 analytically ! ! D236 D(13,14,15,10) -34.9336 calculate D2E/DX2 analytically ! ! D237 D(13,14,15,21) 159.3479 calculate D2E/DX2 analytically ! ! D238 D(20,14,15,10) 169.4307 calculate D2E/DX2 analytically ! ! D239 D(20,14,15,21) 3.7122 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.967120 0.000490 0.392653 2 6 0 0.386055 -0.686672 -1.142305 3 6 0 0.385751 0.686454 -1.142584 4 1 0 0.076362 -1.320758 -1.937714 5 1 0 0.075829 1.320150 -1.938158 6 6 0 1.438120 -1.144216 -0.205061 7 6 0 1.437452 1.144792 -0.205249 8 8 0 1.816265 2.239517 0.072087 9 8 0 1.817619 -2.238694 0.072386 10 6 0 -2.297500 -0.699782 -0.654080 11 6 0 -1.371823 -1.363084 0.107594 12 6 0 -0.940535 -0.779045 1.441654 13 6 0 -0.941679 0.779785 1.441257 14 6 0 -1.373162 1.362513 0.106702 15 6 0 -2.298155 0.697810 -0.654624 16 1 0 -2.851781 -1.226767 -1.406880 17 1 0 -1.241670 -2.423071 -0.006075 18 1 0 -1.668482 -1.124015 2.168163 19 1 0 -1.670547 1.124053 2.167184 20 1 0 -1.243920 2.422523 -0.007754 21 1 0 -2.852863 1.223710 -1.407868 22 1 0 0.010004 1.179028 1.756086 23 1 0 0.011898 -1.176673 1.756183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308258 0.000000 3 C 2.308295 1.373126 0.000000 4 H 3.278913 1.063320 2.181021 0.000000 5 H 3.278897 2.181045 1.063278 2.640908 0.000000 6 C 1.395512 1.481423 2.310364 2.210800 3.306442 7 C 1.395515 2.310361 1.481467 3.306499 2.210824 8 O 2.266884 3.476037 2.435939 4.443211 2.813439 9 O 2.266907 2.435903 3.476045 2.813376 4.443140 10 C 4.446686 2.727637 3.059432 2.769214 3.370708 11 C 3.617891 2.260512 2.975335 2.506455 3.671586 12 C 3.187873 2.906066 3.253461 3.570387 4.106427 13 C 3.188727 3.253946 2.906375 4.106840 3.570401 14 C 3.618613 2.975571 2.260873 3.671607 2.506556 15 C 4.446978 3.059347 2.727927 3.370351 2.769579 16 H 5.288316 3.293218 3.769865 2.977355 3.916624 17 H 4.040911 2.637345 3.689078 2.585253 4.413666 18 H 4.199351 3.920662 4.296361 4.465581 5.087085 19 H 4.200473 4.296633 3.921023 5.087139 4.465660 20 H 4.041948 3.689325 2.637727 4.413620 2.585232 21 H 5.288703 3.769705 3.293576 3.916046 2.977876 22 H 2.660490 3.467408 2.964136 4.460660 3.697524 23 H 2.658537 2.963330 3.466101 3.697268 4.459413 6 7 8 9 10 6 C 0.000000 7 C 2.289008 0.000000 8 O 3.416058 1.191150 0.000000 9 O 1.191167 3.416078 4.478211 0.000000 10 C 3.788667 4.189722 5.107823 4.453112 0.000000 11 C 2.835743 3.778801 4.810811 3.307639 1.370035 12 C 2.915994 3.473940 4.311308 3.407768 2.497947 13 C 3.474994 2.916244 3.407594 4.312627 2.901346 14 C 3.779443 2.836242 3.307987 4.811544 2.384586 15 C 4.189859 3.788996 4.453473 5.107954 1.397592 16 H 4.455831 5.046358 5.999427 5.001552 1.073149 17 H 2.975960 4.466208 5.576451 3.065844 2.122360 18 H 3.909421 4.519668 5.277342 4.217546 2.922446 19 H 4.520664 3.910055 4.218003 5.278593 3.417451 20 H 4.466978 2.976803 3.066692 5.577310 3.358058 21 H 5.046420 4.456380 5.002288 5.999400 2.139263 22 H 3.359029 2.426029 2.687577 4.217006 3.829282 23 H 2.425209 3.356876 4.214531 2.687692 3.371960 11 12 13 14 15 11 C 0.000000 12 C 1.518824 0.000000 13 C 2.560384 1.558830 0.000000 14 C 2.725597 2.560378 1.518811 0.000000 15 C 2.384607 2.901485 2.497892 1.370058 0.000000 16 H 2.121907 3.459402 3.973239 3.343892 2.139249 17 H 1.073980 2.211204 3.527471 3.789545 3.358076 18 H 2.095496 1.084770 2.163583 3.243402 3.418137 19 H 3.242992 2.163583 1.084776 2.095444 2.922016 20 H 3.789523 3.527444 2.211237 1.073976 2.122378 21 H 3.343891 3.973387 3.459365 2.121957 1.073149 22 H 3.330061 2.199191 1.078987 2.160389 3.372046 23 H 2.160389 1.078965 2.199140 3.329661 3.829102 16 17 18 19 20 16 H 0.000000 17 H 2.446601 0.000000 18 H 3.767186 2.568468 0.000000 19 H 4.437973 4.181995 2.248069 0.000000 20 H 4.226120 4.845595 4.182439 2.568733 0.000000 21 H 2.450477 4.226107 4.438758 3.766802 2.446665 22 H 4.897144 4.200835 2.879432 1.730975 2.495944 23 H 4.267099 2.496096 1.730947 2.879737 4.200329 21 22 23 21 H 0.000000 22 H 4.267155 0.000000 23 H 4.896929 2.355702 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.967120 0.000490 0.392653 2 6 0 0.386055 -0.686672 -1.142305 3 6 0 0.385751 0.686454 -1.142584 4 1 0 0.076362 -1.320758 -1.937714 5 1 0 0.075829 1.320150 -1.938158 6 6 0 1.438120 -1.144216 -0.205061 7 6 0 1.437452 1.144792 -0.205249 8 8 0 1.816265 2.239517 0.072087 9 8 0 1.817619 -2.238694 0.072386 10 6 0 -2.297500 -0.699782 -0.654080 11 6 0 -1.371823 -1.363084 0.107594 12 6 0 -0.940535 -0.779045 1.441654 13 6 0 -0.941679 0.779785 1.441257 14 6 0 -1.373162 1.362513 0.106702 15 6 0 -2.298155 0.697810 -0.654624 16 1 0 -2.851781 -1.226767 -1.406880 17 1 0 -1.241670 -2.423071 -0.006075 18 1 0 -1.668482 -1.124015 2.168163 19 1 0 -1.670547 1.124053 2.167184 20 1 0 -1.243920 2.422523 -0.007754 21 1 0 -2.852863 1.223710 -1.407868 22 1 0 0.010004 1.179028 1.756086 23 1 0 0.011898 -1.176673 1.756183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022810 0.9009561 0.6866281 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3016129124 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. DSYEVD returned Info= 275 IAlg= 4 N= 137 NDim= 137 NE2= 1632780 trying DSYEV. SCF Done: E(RHF) = -605.603591237 A.U. after 16 cycles Convg = 0.3979D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.32D-01 7.22D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 1.42D-02 3.39D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 1.17D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 1.65D-06 2.59D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 1.44D-08 2.10D-05. 31 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 1.27D-10 2.11D-06. 1 vectors produced by pass 6 Test12= 5.87D-11 1.39D-07 XBig12= 7.68D-13 1.40D-07. Inverted reduced A of dimension 362 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22231 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19401 -11.19366 -1.50657 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87697 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73201 -0.70684 -0.69605 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63097 -0.61806 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47218 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27486 0.28345 0.28734 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36078 0.38316 Alpha virt. eigenvalues -- 0.38936 0.40578 0.41115 0.42105 0.44816 Alpha virt. eigenvalues -- 0.47682 0.49055 0.56540 0.57761 0.64788 Alpha virt. eigenvalues -- 0.67556 0.68333 0.72614 0.83614 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93509 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00145 1.01705 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07856 1.07984 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13164 1.16327 1.18562 1.21673 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29436 1.29753 1.30151 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43182 1.50879 1.54295 Alpha virt. eigenvalues -- 1.60818 1.64332 1.70221 1.76961 1.77257 Alpha virt. eigenvalues -- 1.82425 1.88870 1.90564 1.93179 1.93626 Alpha virt. eigenvalues -- 1.96266 1.96587 2.00682 2.02866 2.09146 Alpha virt. eigenvalues -- 2.14260 2.16492 2.32310 2.43099 2.51572 Alpha virt. eigenvalues -- 2.64012 3.29749 3.57302 3.74203 3.96341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.640043 -0.104348 -0.104359 0.001394 0.001394 0.185055 2 C -0.104348 5.966840 0.187409 0.395173 -0.024586 0.145176 3 C -0.104359 0.187409 5.966615 -0.024587 0.395176 -0.075604 4 H 0.001394 0.395173 -0.024587 0.378461 -0.000122 -0.025841 5 H 0.001394 -0.024586 0.395176 -0.000122 0.378436 0.002257 6 C 0.185055 0.145176 -0.075604 -0.025841 0.002257 4.406723 7 C 0.185097 -0.075641 0.145271 0.002258 -0.025838 -0.082162 8 O -0.045018 0.003662 -0.082092 -0.000003 -0.000912 -0.001272 9 O -0.045015 -0.082103 0.003663 -0.000911 -0.000003 0.565256 10 C -0.000014 -0.026800 -0.030587 -0.005093 -0.000015 0.000026 11 C -0.000444 0.046092 -0.019640 -0.009599 0.000603 -0.005702 12 C 0.000845 -0.015602 -0.002610 0.000206 0.000012 -0.018080 13 C 0.000845 -0.002602 -0.015570 0.000012 0.000205 0.002131 14 C -0.000441 -0.019617 0.046109 0.000603 -0.009584 0.001197 15 C -0.000014 -0.030590 -0.026766 -0.000014 -0.005086 0.000286 16 H 0.000000 0.000893 -0.000005 0.000138 0.000000 -0.000020 17 H 0.000022 -0.009923 0.000446 0.000215 -0.000007 0.000763 18 H 0.000026 0.001203 -0.000019 0.000001 0.000001 0.000034 19 H 0.000026 -0.000019 0.001202 0.000001 0.000001 0.000004 20 H 0.000022 0.000445 -0.009907 -0.000007 0.000216 -0.000021 21 H 0.000000 -0.000005 0.000893 0.000000 0.000138 0.000002 22 H 0.000578 0.000569 -0.004769 -0.000008 0.000034 -0.000183 23 H 0.000598 -0.004782 0.000573 0.000034 -0.000008 0.002823 7 8 9 10 11 12 1 O 0.185097 -0.045018 -0.045015 -0.000014 -0.000444 0.000845 2 C -0.075641 0.003662 -0.082103 -0.026800 0.046092 -0.015602 3 C 0.145271 -0.082092 0.003663 -0.030587 -0.019640 -0.002610 4 H 0.002258 -0.000003 -0.000911 -0.005093 -0.009599 0.000206 5 H -0.025838 -0.000912 -0.000003 -0.000015 0.000603 0.000012 6 C -0.082162 -0.001272 0.565256 0.000026 -0.005702 -0.018080 7 C 4.406601 0.565231 -0.001273 0.000285 0.001199 0.002129 8 O 0.565231 8.142166 -0.000001 0.000002 0.000001 0.000035 9 O -0.001273 -0.000001 8.142137 0.000031 -0.000238 -0.002747 10 C 0.000285 0.000002 0.000031 5.267094 0.441518 -0.105595 11 C 0.001199 0.000001 -0.000238 0.441518 5.466349 0.263952 12 C 0.002129 0.000035 -0.002747 -0.105595 0.263952 5.494961 13 C -0.018083 -0.002750 0.000035 0.009932 -0.063634 0.219270 14 C -0.005677 -0.000236 0.000001 -0.103386 -0.041943 -0.063634 15 C 0.000027 0.000031 0.000002 0.421995 -0.103375 0.009934 16 H 0.000002 0.000000 0.000000 0.404824 -0.036920 0.001921 17 H -0.000021 0.000000 0.001410 -0.036365 0.397114 -0.033035 18 H 0.000004 0.000000 -0.000020 -0.001967 -0.053572 0.396839 19 H 0.000034 -0.000020 0.000000 0.000168 0.003718 -0.043400 20 H 0.000760 0.001405 0.000000 0.003161 0.000028 0.002203 21 H -0.000020 0.000000 0.000000 -0.034949 0.002528 -0.000001 22 H 0.002838 0.003018 -0.000009 -0.000265 0.002907 -0.032869 23 H -0.000186 -0.000009 0.003002 0.003845 -0.042835 0.380057 13 14 15 16 17 18 1 O 0.000845 -0.000441 -0.000014 0.000000 0.000022 0.000026 2 C -0.002602 -0.019617 -0.030590 0.000893 -0.009923 0.001203 3 C -0.015570 0.046109 -0.026766 -0.000005 0.000446 -0.000019 4 H 0.000012 0.000603 -0.000014 0.000138 0.000215 0.000001 5 H 0.000205 -0.009584 -0.005086 0.000000 -0.000007 0.000001 6 C 0.002131 0.001197 0.000286 -0.000020 0.000763 0.000034 7 C -0.018083 -0.005677 0.000027 0.000002 -0.000021 0.000004 8 O -0.002750 -0.000236 0.000031 0.000000 0.000000 0.000000 9 O 0.000035 0.000001 0.000002 0.000000 0.001410 -0.000020 10 C 0.009932 -0.103386 0.421995 0.404824 -0.036365 -0.001967 11 C -0.063634 -0.041943 -0.103375 -0.036920 0.397114 -0.053572 12 C 0.219270 -0.063634 0.009934 0.001921 -0.033035 0.396839 13 C 5.494948 0.263958 -0.105622 -0.000001 0.002203 -0.043396 14 C 0.263958 5.466141 0.441544 0.002528 0.000028 0.003718 15 C -0.105622 0.441544 5.267097 -0.034946 0.003161 0.000166 16 H -0.000001 0.002528 -0.034946 0.422458 -0.002021 -0.000026 17 H 0.002203 0.000028 0.003161 -0.002021 0.415093 -0.000871 18 H -0.043396 0.003718 0.000166 -0.000026 -0.000871 0.472106 19 H 0.396848 -0.053591 -0.001975 -0.000006 -0.000021 -0.006037 20 H -0.033032 0.397127 -0.036373 -0.000032 0.000001 -0.000021 21 H 0.001921 -0.036911 0.404823 -0.001636 -0.000032 -0.000006 22 H 0.380060 -0.042826 0.003846 0.000001 -0.000038 0.001857 23 H -0.032879 0.002905 -0.000265 -0.000026 -0.000600 -0.025158 19 20 21 22 23 1 O 0.000026 0.000022 0.000000 0.000578 0.000598 2 C -0.000019 0.000445 -0.000005 0.000569 -0.004782 3 C 0.001202 -0.009907 0.000893 -0.004769 0.000573 4 H 0.000001 -0.000007 0.000000 -0.000008 0.000034 5 H 0.000001 0.000216 0.000138 0.000034 -0.000008 6 C 0.000004 -0.000021 0.000002 -0.000183 0.002823 7 C 0.000034 0.000760 -0.000020 0.002838 -0.000186 8 O -0.000020 0.001405 0.000000 0.003018 -0.000009 9 O 0.000000 0.000000 0.000000 -0.000009 0.003002 10 C 0.000168 0.003161 -0.034949 -0.000265 0.003845 11 C 0.003718 0.000028 0.002528 0.002907 -0.042835 12 C -0.043400 0.002203 -0.000001 -0.032869 0.380057 13 C 0.396848 -0.033032 0.001921 0.380060 -0.032879 14 C -0.053591 0.397127 -0.036911 -0.042826 0.002905 15 C -0.001975 -0.036373 0.404823 0.003846 -0.000265 16 H -0.000006 -0.000032 -0.001636 0.000001 -0.000026 17 H -0.000021 0.000001 -0.000032 -0.000038 -0.000600 18 H -0.006037 -0.000021 -0.000006 0.001857 -0.025158 19 H 0.472123 -0.000868 -0.000026 -0.025161 0.001860 20 H -0.000868 0.415103 -0.002021 -0.000603 -0.000038 21 H -0.000026 -0.002021 0.422452 -0.000026 0.000001 22 H -0.025161 -0.000603 -0.000026 0.457497 -0.004041 23 H 0.001860 -0.000038 0.000001 -0.004041 0.457499 Mulliken atomic charges: 1 1 O -0.716295 2 C -0.350844 3 C -0.350841 4 H 0.287686 5 H 0.287686 6 C 0.897152 7 C 0.897164 8 O -0.583235 9 O -0.583216 10 C -0.207843 11 C -0.248105 12 C -0.454792 13 C -0.454798 14 C -0.248014 15 C -0.207884 16 H 0.242875 17 H 0.262477 18 H 0.255138 19 H 0.255138 20 H 0.262452 21 H 0.242875 22 H 0.257594 23 H 0.257631 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.716295 2 C -0.063158 3 C -0.063155 6 C 0.897152 7 C 0.897164 8 O -0.583235 9 O -0.583216 10 C 0.035031 11 C 0.014372 12 C 0.057977 13 C 0.057934 14 C 0.014437 15 C 0.034991 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.539130 2 C -0.544932 3 C -0.545074 4 H 0.633833 5 H 0.633851 6 C -0.107254 7 C -0.107071 8 O 0.232677 9 O 0.232781 10 C -0.695828 11 C -0.545551 12 C -0.978924 13 C -0.979437 14 C -0.545614 15 C -0.695803 16 H 0.699751 17 H 0.576512 18 H 0.615278 19 H 0.615278 20 H 0.576604 21 H 0.699803 22 H 0.384207 23 H 0.384043 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.539130 2 C 0.088901 3 C 0.088778 4 H 0.000000 5 H 0.000000 6 C -0.107254 7 C -0.107071 8 O 0.232677 9 O 0.232781 10 C 0.003923 11 C 0.030961 12 C 0.020397 13 C 0.020048 14 C 0.030989 15 C 0.004001 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.4048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5110 Y= -0.0016 Z= -2.2076 Tot= 5.9367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0073 YY= -84.6381 ZZ= -70.1072 XY= -0.0002 XZ= -2.0888 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7564 YY= -4.3873 ZZ= 10.1437 XY= -0.0002 XZ= -2.0888 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5740 YYY= -0.0233 ZZZ= 1.6714 XYY= -30.7236 XXY= 0.0197 XXZ= -14.3782 XZZ= -0.5384 YZZ= 0.0016 YYZ= -5.9668 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.4856 YYYY= -857.6140 ZZZZ= -408.7324 XXXY= 0.0285 XXXZ= 12.9091 YYYX= -0.0168 YYYZ= 0.0054 ZZZX= 7.5748 ZZZY= -0.0066 XXYY= -375.4040 XXZZ= -245.9152 YYZZ= -186.0735 XXYZ= 0.0127 YYXZ= 0.9468 ZZXY= -0.0008 N-N= 8.243016129124D+02 E-N=-3.065724431559D+03 KE= 6.044422907472D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.858 -0.004 122.583 7.894 -0.005 70.675 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004474 -0.000006931 -0.000002889 2 6 -0.000010652 -0.000009091 -0.000022335 3 6 0.000009223 0.000004573 0.000048946 4 1 0.000004586 0.000000698 0.000005079 5 1 -0.000010163 0.000014411 -0.000019022 6 6 0.000010566 -0.000006276 0.000004799 7 6 -0.000020021 -0.000025006 -0.000021900 8 8 0.000008117 0.000032430 0.000006863 9 8 -0.000000378 -0.000000900 -0.000002444 10 6 -0.000011367 0.000011827 -0.000011987 11 6 0.000006965 -0.000007568 0.000009337 12 6 -0.000002182 0.000005996 0.000002354 13 6 0.000003027 -0.000000096 0.000001803 14 6 -0.000013238 -0.000008149 -0.000020457 15 6 0.000026238 -0.000001652 0.000009580 16 1 -0.000001893 0.000000215 0.000000283 17 1 0.000001325 0.000000004 -0.000000184 18 1 -0.000002030 0.000001061 -0.000000767 19 1 0.000001772 -0.000000405 0.000000687 20 1 0.000002456 0.000001138 0.000001876 21 1 -0.000000115 -0.000000708 0.000001119 22 1 -0.000003620 -0.000003065 -0.000001638 23 1 -0.000003087 -0.000002507 0.000010896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048946 RMS 0.000011509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026047 RMS 0.000002441 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01864 0.00017 0.00114 0.00274 0.00275 Eigenvalues --- 0.00363 0.00426 0.00429 0.00725 0.00755 Eigenvalues --- 0.00778 0.00964 0.00975 0.01194 0.01225 Eigenvalues --- 0.01268 0.01430 0.01463 0.01653 0.01660 Eigenvalues --- 0.01734 0.01757 0.02037 0.02068 0.02178 Eigenvalues --- 0.02371 0.02860 0.02909 0.02998 0.03362 Eigenvalues --- 0.03623 0.04306 0.04321 0.04979 0.05818 Eigenvalues --- 0.06541 0.06973 0.07465 0.09092 0.10640 Eigenvalues --- 0.11163 0.11246 0.11289 0.15929 0.18873 Eigenvalues --- 0.20710 0.21404 0.22971 0.26066 0.27969 Eigenvalues --- 0.28099 0.29611 0.30525 0.30805 0.31358 Eigenvalues --- 0.34939 0.36597 0.37017 0.39645 0.39785 Eigenvalues --- 0.46640 0.80749 0.81883 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R11 R19 1 0.31610 0.31519 0.22389 0.22268 0.16697 R20 R28 R14 R10 R23 1 0.16555 0.16422 0.16384 0.16381 0.16323 RFO step: Lambda0=8.500825738D-10 Lambda=-3.51609724D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019823 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63714 0.00000 0.00000 0.00001 0.00001 2.63715 R2 2.63714 0.00001 0.00000 0.00001 0.00001 2.63715 R3 5.02760 0.00000 0.00000 -0.00123 -0.00123 5.02637 R4 5.02391 0.00000 0.00000 0.00239 0.00239 5.02630 R5 2.59483 0.00001 0.00000 0.00001 0.00001 2.59484 R6 2.00938 0.00000 0.00000 -0.00002 -0.00002 2.00937 R7 2.79948 0.00000 0.00000 0.00003 0.00003 2.79951 R8 5.15449 0.00000 0.00000 0.00016 0.00016 5.15465 R9 4.27175 0.00000 0.00000 0.00040 0.00040 4.27215 R10 5.49167 0.00000 0.00000 0.00043 0.00043 5.49210 R11 4.98386 0.00000 0.00000 0.00039 0.00039 4.98425 R12 2.00930 0.00002 0.00000 0.00006 0.00006 2.00937 R13 2.79957 -0.00001 0.00000 -0.00005 -0.00005 2.79951 R14 5.49225 0.00000 0.00000 -0.00015 -0.00015 5.49210 R15 4.27243 0.00000 0.00000 -0.00027 -0.00027 4.27216 R16 5.15503 -0.00001 0.00000 -0.00038 -0.00038 5.15466 R17 4.98458 0.00000 0.00000 -0.00032 -0.00032 4.98426 R18 5.23306 0.00000 0.00000 0.00012 0.00012 5.23318 R19 4.73651 0.00000 0.00000 0.00007 0.00007 4.73659 R20 4.73670 0.00000 0.00000 -0.00012 -0.00012 4.73658 R21 5.23375 0.00000 0.00000 -0.00055 -0.00055 5.23319 R22 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R23 5.35878 0.00000 0.00000 0.00062 0.00062 5.35940 R24 5.51043 0.00000 0.00000 0.00056 0.00056 5.51099 R25 4.58298 0.00000 0.00000 0.00122 0.00122 4.58420 R26 2.25095 0.00003 0.00000 0.00003 0.00003 2.25098 R27 5.51090 0.00000 0.00000 0.00009 0.00009 5.51099 R28 5.35972 0.00000 0.00000 -0.00030 -0.00030 5.35942 R29 4.58453 0.00000 0.00000 -0.00032 -0.00032 4.58421 R30 5.07878 0.00001 0.00000 0.00051 0.00051 5.07929 R31 5.07900 0.00000 0.00000 0.00032 0.00032 5.07932 R32 2.58899 0.00001 0.00000 0.00000 0.00000 2.58899 R33 2.64107 0.00000 0.00000 0.00000 0.00000 2.64107 R34 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R35 2.87016 0.00000 0.00000 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0.31578 D161 -0.86861 0.00000 0.00000 0.00005 0.00005 -0.86855 D162 2.02551 0.00000 0.00000 0.00005 0.00005 2.02555 D163 -0.31599 0.00000 0.00000 0.00020 0.00020 -0.31579 D164 -0.00031 0.00001 0.00000 0.00031 0.00031 -0.00001 D165 -1.18448 0.00000 0.00000 0.00014 0.00014 -1.18434 D166 1.70964 0.00000 0.00000 0.00013 0.00013 1.70977 D167 0.86835 0.00000 0.00000 0.00019 0.00019 0.86855 D168 1.18402 0.00000 0.00000 0.00030 0.00030 1.18433 D169 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D170 2.89398 0.00000 0.00000 0.00013 0.00013 2.89411 D171 -2.02570 0.00000 0.00000 0.00014 0.00014 -2.02556 D172 -1.71003 0.00000 0.00000 0.00025 0.00025 -1.70978 D173 -2.89420 0.00000 0.00000 0.00009 0.00009 -2.89411 D174 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D175 1.27363 0.00000 0.00000 -0.00031 -0.00031 1.27332 D176 -2.94139 0.00000 0.00000 -0.00034 -0.00034 -2.94173 D177 -0.93152 0.00000 0.00000 -0.00037 -0.00037 -0.93189 D178 -0.57301 0.00000 0.00000 -0.00032 -0.00032 -0.57333 D179 1.49515 0.00000 0.00000 -0.00035 -0.00035 1.49480 D180 -2.77817 0.00000 0.00000 -0.00038 -0.00038 -2.77854 D181 2.97702 0.00000 0.00000 -0.00036 -0.00036 2.97666 D182 -1.23800 0.00000 0.00000 -0.00040 -0.00040 -1.23840 D183 0.77187 0.00000 0.00000 -0.00042 -0.00042 0.77145 D184 -0.00023 0.00000 0.00000 0.00022 0.00022 -0.00001 D185 -0.49117 0.00000 0.00000 0.00029 0.00029 -0.49088 D186 0.78678 0.00000 0.00000 0.00033 0.00033 0.78711 D187 2.82874 0.00000 0.00000 0.00035 0.00035 2.82909 D188 -1.41595 0.00000 0.00000 0.00031 0.00031 -1.41564 D189 0.49063 0.00000 0.00000 0.00024 0.00024 0.49087 D190 -0.00031 0.00000 0.00000 0.00030 0.00030 -0.00001 D191 1.27764 0.00000 0.00000 0.00035 0.00035 1.27798 D192 -2.96359 0.00000 0.00000 0.00037 0.00037 -2.96323 D193 -0.92510 0.00000 0.00000 0.00033 0.00033 -0.92476 D194 -0.78750 0.00000 0.00000 0.00038 0.00038 -0.78712 D195 -1.27844 0.00000 0.00000 0.00044 0.00044 -1.27800 D196 -0.00049 0.00000 0.00000 0.00048 0.00048 -0.00001 D197 2.04146 0.00000 0.00000 0.00050 0.00050 2.04197 D198 -2.20322 0.00000 0.00000 0.00047 0.00047 -2.20275 D199 -2.82953 0.00000 0.00000 0.00043 0.00043 -2.82910 D200 2.96272 0.00000 0.00000 0.00049 0.00049 2.96321 D201 -2.04252 0.00000 0.00000 0.00054 0.00054 -2.04198 D202 -0.00056 0.00000 0.00000 0.00056 0.00056 -0.00001 D203 2.03793 0.00000 0.00000 0.00052 0.00052 2.03845 D204 1.41520 0.00000 0.00000 0.00043 0.00043 1.41562 D205 0.92426 0.00000 0.00000 0.00049 0.00049 0.92475 D206 2.20220 0.00000 0.00000 0.00053 0.00053 2.20274 D207 -2.03903 0.00000 0.00000 0.00055 0.00055 -2.03847 D208 -0.00053 0.00000 0.00000 0.00052 0.00052 -0.00001 D209 0.61685 0.00000 0.00000 0.00000 0.00000 0.61685 D210 -0.33617 0.00000 0.00000 0.00064 0.00064 -0.33552 D211 1.34742 0.00000 0.00000 0.00022 0.00022 1.34764 D212 0.39440 0.00000 0.00000 0.00086 0.00086 0.39526 D213 -0.86652 0.00000 0.00000 0.00017 0.00017 -0.86634 D214 -1.81954 0.00000 0.00000 0.00082 0.00082 -1.81872 D215 -2.92881 0.00000 0.00000 0.00018 0.00018 -2.92863 D216 2.40136 0.00000 0.00000 0.00082 0.00082 2.40218 D217 -1.27307 0.00000 0.00000 -0.00025 -0.00025 -1.27332 D218 0.57374 0.00000 0.00000 -0.00040 -0.00040 0.57334 D219 -2.97633 0.00000 0.00000 -0.00032 -0.00032 -2.97665 D220 2.94199 0.00000 0.00000 -0.00025 -0.00025 2.94173 D221 -1.49438 0.00000 0.00000 -0.00041 -0.00041 -1.49479 D222 1.23873 0.00000 0.00000 -0.00033 -0.00033 1.23841 D223 0.93215 0.00000 0.00000 -0.00025 -0.00025 0.93189 D224 2.77896 0.00000 0.00000 -0.00041 -0.00041 2.77855 D225 -0.77111 0.00000 0.00000 -0.00033 -0.00033 -0.77143 D226 -0.61702 0.00000 0.00000 0.00016 0.00016 -0.61686 D227 0.33493 0.00000 0.00000 0.00056 0.00056 0.33550 D228 0.86595 0.00000 0.00000 0.00038 0.00038 0.86633 D229 1.81790 0.00001 0.00000 0.00078 0.00078 1.81869 D230 -1.34803 0.00000 0.00000 0.00038 0.00038 -1.34765 D231 -0.39607 0.00000 0.00000 0.00078 0.00078 -0.39529 D232 2.92826 0.00000 0.00000 0.00035 0.00035 2.92862 D233 -2.40297 0.00000 0.00000 0.00075 0.00075 -2.40221 D234 1.05584 0.00000 0.00000 0.00028 0.00028 1.05612 D235 -1.83650 0.00000 0.00000 0.00029 0.00029 -1.83621 D236 -0.60971 0.00000 0.00000 0.00007 0.00007 -0.60964 D237 2.78115 0.00000 0.00000 0.00008 0.00008 2.78122 D238 2.95712 0.00000 0.00000 0.00000 0.00000 2.95712 D239 0.06479 0.00000 0.00000 0.00001 0.00001 0.06480 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001315 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.715544D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,22) 2.6605 -DE/DX = 0.0 ! ! R4 R(1,23) 2.6585 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3731 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0633 -DE/DX = 0.0 ! ! R7 R(2,6) 1.4814 -DE/DX = 0.0 ! ! R8 R(2,10) 2.7276 -DE/DX = 0.0 ! ! R9 R(2,11) 2.2605 -DE/DX = 0.0 ! ! R10 R(2,12) 2.9061 -DE/DX = 0.0 ! ! R11 R(2,17) 2.6373 -DE/DX = 0.0 ! ! R12 R(3,5) 1.0633 -DE/DX = 0.0 ! ! R13 R(3,7) 1.4815 -DE/DX = 0.0 ! ! R14 R(3,13) 2.9064 -DE/DX = 0.0 ! ! R15 R(3,14) 2.2609 -DE/DX = 0.0 ! ! R16 R(3,15) 2.7279 -DE/DX = 0.0 ! ! R17 R(3,20) 2.6377 -DE/DX = 0.0 ! ! R18 R(4,10) 2.7692 -DE/DX = 0.0 ! ! R19 R(4,11) 2.5065 -DE/DX = 0.0 ! ! R20 R(5,14) 2.5066 -DE/DX = 0.0 ! ! R21 R(5,15) 2.7696 -DE/DX = 0.0 ! ! R22 R(6,9) 1.1912 -DE/DX = 0.0 ! ! R23 R(6,11) 2.8357 -DE/DX = 0.0 ! ! R24 R(6,12) 2.916 -DE/DX = 0.0 ! ! R25 R(6,23) 2.4252 -DE/DX = 0.0 ! ! R26 R(7,8) 1.1911 -DE/DX = 0.0 ! ! R27 R(7,13) 2.9162 -DE/DX = 0.0 ! ! R28 R(7,14) 2.8362 -DE/DX = 0.0 ! ! R29 R(7,22) 2.426 -DE/DX = 0.0 ! ! R30 R(8,22) 2.6876 -DE/DX = 0.0 ! ! R31 R(9,23) 2.6877 -DE/DX = 0.0 ! ! R32 R(10,11) 1.37 -DE/DX = 0.0 ! ! R33 R(10,15) 1.3976 -DE/DX = 0.0 ! ! R34 R(10,16) 1.0731 -DE/DX = 0.0 ! ! R35 R(11,12) 1.5188 -DE/DX = 0.0 ! ! R36 R(11,17) 1.074 -DE/DX = 0.0 ! ! R37 R(12,13) 1.5588 -DE/DX = 0.0 ! ! R38 R(12,18) 1.0848 -DE/DX = 0.0 ! ! R39 R(12,23) 1.079 -DE/DX = 0.0 ! ! R40 R(13,14) 1.5188 -DE/DX = 0.0 ! ! R41 R(13,19) 1.0848 -DE/DX = 0.0 ! ! R42 R(13,22) 1.079 -DE/DX = 0.0 ! ! R43 R(14,15) 1.3701 -DE/DX = 0.0 ! ! R44 R(14,20) 1.074 -DE/DX = 0.0 ! ! R45 R(15,21) 1.0731 -DE/DX = 0.0 ! ! A1 A(6,1,7) 110.1958 -DE/DX = 0.0 ! ! A2 A(6,1,22) 107.6986 -DE/DX = 0.0 ! ! A3 A(7,1,23) 107.6789 -DE/DX = 0.0 ! ! A4 A(22,1,23) 52.5758 -DE/DX = 0.0 ! ! A5 A(3,2,4) 126.5918 -DE/DX = 0.0 ! ! A6 A(3,2,6) 108.0074 -DE/DX = 0.0 ! ! A7 A(3,2,10) 90.265 -DE/DX = 0.0 ! ! A8 A(3,2,11) 107.4077 -DE/DX = 0.0 ! ! A9 A(3,2,12) 91.8261 -DE/DX = 0.0 ! ! A10 A(3,2,17) 131.1734 -DE/DX = 0.0 ! ! A11 A(4,2,6) 119.7305 -DE/DX = 0.0 ! ! A12 A(4,2,12) 120.8787 -DE/DX = 0.0 ! ! A13 A(4,2,17) 75.5168 -DE/DX = 0.0 ! ! A14 A(6,2,10) 125.7301 -DE/DX = 0.0 ! ! A15 A(6,2,17) 87.8448 -DE/DX = 0.0 ! ! A16 A(10,2,12) 52.5248 -DE/DX = 0.0 ! ! A17 A(10,2,17) 46.5685 -DE/DX = 0.0 ! ! A18 A(12,2,17) 46.7064 -DE/DX = 0.0 ! ! A19 A(2,3,5) 126.5982 -DE/DX = 0.0 ! ! A20 A(2,3,7) 108.0047 -DE/DX = 0.0 ! ! A21 A(2,3,13) 91.8357 -DE/DX = 0.0 ! ! A22 A(2,3,14) 107.4027 -DE/DX = 0.0 ! ! A23 A(2,3,15) 90.2489 -DE/DX = 0.0 ! ! A24 A(2,3,20) 131.1641 -DE/DX = 0.0 ! ! A25 A(5,3,7) 119.7321 -DE/DX = 0.0 ! ! A26 A(5,3,13) 120.8591 -DE/DX = 0.0 ! ! A27 A(5,3,20) 75.4969 -DE/DX = 0.0 ! ! A28 A(7,3,15) 125.7313 -DE/DX = 0.0 ! ! A29 A(7,3,20) 87.8662 -DE/DX = 0.0 ! ! A30 A(13,3,15) 52.5175 -DE/DX = 0.0 ! ! A31 A(13,3,20) 46.7012 -DE/DX = 0.0 ! ! A32 A(15,3,20) 46.5628 -DE/DX = 0.0 ! ! A33 A(1,6,2) 106.6687 -DE/DX = 0.0 ! ! A34 A(1,6,9) 122.2193 -DE/DX = 0.0 ! ! A35 A(1,6,11) 113.061 -DE/DX = 0.0 ! ! A36 A(1,6,12) 87.9725 -DE/DX = 0.0 ! ! A37 A(2,6,9) 131.102 -DE/DX = 0.0 ! ! A38 A(2,6,23) 95.6312 -DE/DX = 0.0 ! ! A39 A(9,6,11) 102.6561 -DE/DX = 0.0 ! ! A40 A(9,6,12) 104.0883 -DE/DX = 0.0 ! ! A41 A(11,6,23) 47.7066 -DE/DX = 0.0 ! ! A42 A(1,7,3) 106.6687 -DE/DX = 0.0 ! ! A43 A(1,7,8) 122.2183 -DE/DX = 0.0 ! ! A44 A(1,7,13) 88.0007 -DE/DX = 0.0 ! ! A45 A(1,7,14) 113.0754 -DE/DX = 0.0 ! ! A46 A(3,7,8) 131.1031 -DE/DX = 0.0 ! ! A47 A(3,7,22) 95.6344 -DE/DX = 0.0 ! ! A48 A(8,7,13) 104.0652 -DE/DX = 0.0 ! ! A49 A(8,7,14) 102.6498 -DE/DX = 0.0 ! ! A50 A(14,7,22) 47.6951 -DE/DX = 0.0 ! ! A51 A(2,10,15) 89.747 -DE/DX = 0.0 ! ! A52 A(2,10,16) 112.6408 -DE/DX = 0.0 ! ! A53 A(4,10,15) 102.9714 -DE/DX = 0.0 ! ! A54 A(4,10,16) 90.4284 -DE/DX = 0.0 ! ! A55 A(11,10,15) 118.9917 -DE/DX = 0.0 ! ! A56 A(11,10,16) 120.0809 -DE/DX = 0.0 ! ! A57 A(15,10,16) 119.3767 -DE/DX = 0.0 ! ! A58 A(4,11,6) 48.4098 -DE/DX = 0.0 ! ! A59 A(4,11,12) 123.1058 -DE/DX = 0.0 ! ! A60 A(4,11,17) 81.9684 -DE/DX = 0.0 ! ! A61 A(6,11,10) 124.8094 -DE/DX = 0.0 ! ! A62 A(6,11,17) 86.814 -DE/DX = 0.0 ! ! A63 A(10,11,12) 119.6045 -DE/DX = 0.0 ! ! A64 A(10,11,17) 120.0584 -DE/DX = 0.0 ! ! A65 A(12,11,17) 115.9811 -DE/DX = 0.0 ! ! A66 A(2,12,13) 88.1847 -DE/DX = 0.0 ! ! A67 A(2,12,18) 155.7753 -DE/DX = 0.0 ! ! A68 A(2,12,23) 82.4123 -DE/DX = 0.0 ! ! A69 A(6,12,13) 97.2203 -DE/DX = 0.0 ! ! A70 A(6,12,18) 152.3489 -DE/DX = 0.0 ! ! A71 A(11,12,13) 112.588 -DE/DX = 0.0 ! ! A72 A(11,12,18) 105.9871 -DE/DX = 0.0 ! ! A73 A(11,12,23) 111.4075 -DE/DX = 0.0 ! ! A74 A(13,12,18) 108.5233 -DE/DX = 0.0 ! ! A75 A(13,12,23) 111.6693 -DE/DX = 0.0 ! ! A76 A(18,12,23) 106.2563 -DE/DX = 0.0 ! ! A77 A(3,13,12) 88.1535 -DE/DX = 0.0 ! ! A78 A(3,13,19) 155.7836 -DE/DX = 0.0 ! ! A79 A(3,13,22) 82.4403 -DE/DX = 0.0 ! ! A80 A(7,13,12) 97.1639 -DE/DX = 0.0 ! ! A81 A(7,13,19) 152.4069 -DE/DX = 0.0 ! ! A82 A(12,13,14) 112.5883 -DE/DX = 0.0 ! ! A83 A(12,13,19) 108.523 -DE/DX = 0.0 ! ! A84 A(12,13,22) 111.6721 -DE/DX = 0.0 ! ! A85 A(14,13,19) 105.9837 -DE/DX = 0.0 ! ! A86 A(14,13,22) 111.4071 -DE/DX = 0.0 ! ! A87 A(19,13,22) 106.2568 -DE/DX = 0.0 ! ! A88 A(5,14,7) 48.4033 -DE/DX = 0.0 ! ! A89 A(5,14,13) 123.1014 -DE/DX = 0.0 ! ! A90 A(5,14,20) 81.9622 -DE/DX = 0.0 ! ! A91 A(7,14,15) 124.7981 -DE/DX = 0.0 ! ! A92 A(7,14,20) 86.8352 -DE/DX = 0.0 ! ! A93 A(13,14,15) 119.5995 -DE/DX = 0.0 ! ! A94 A(13,14,20) 115.9853 -DE/DX = 0.0 ! ! A95 A(15,14,20) 120.0583 -DE/DX = 0.0 ! ! A96 A(3,15,10) 89.7391 -DE/DX = 0.0 ! ! A97 A(3,15,21) 112.6464 -DE/DX = 0.0 ! ! A98 A(5,15,10) 102.9726 -DE/DX = 0.0 ! ! A99 A(5,15,21) 90.4389 -DE/DX = 0.0 ! ! A100 A(10,15,14) 118.9883 -DE/DX = 0.0 ! ! A101 A(10,15,21) 119.378 -DE/DX = 0.0 ! ! A102 A(14,15,21) 120.0837 -DE/DX = 0.0 ! ! A103 A(1,22,8) 50.1552 -DE/DX = 0.0 ! ! A104 A(1,22,13) 109.5963 -DE/DX = 0.0 ! ! A105 A(8,22,13) 123.7769 -DE/DX = 0.0 ! ! A106 A(1,23,9) 50.1736 -DE/DX = 0.0 ! ! A107 A(1,23,12) 109.6645 -DE/DX = 0.0 ! ! A108 A(9,23,12) 123.7833 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) -6.7279 -DE/DX = 0.0 ! ! D2 D(7,1,6,9) 174.3041 -DE/DX = 0.0 ! ! D3 D(7,1,6,11) -62.3449 -DE/DX = 0.0 ! ! D4 D(7,1,6,12) -80.2938 -DE/DX = 0.0 ! ! D5 D(22,1,6,2) 62.4432 -DE/DX = 0.0 ! ! D6 D(22,1,6,9) -116.5248 -DE/DX = 0.0 ! ! D7 D(22,1,6,11) 6.8262 -DE/DX = 0.0 ! ! D8 D(22,1,6,12) -11.1226 -DE/DX = 0.0 ! ! D9 D(6,1,7,3) 6.7203 -DE/DX = 0.0 ! ! D10 D(6,1,7,8) -174.3087 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) 80.2987 -DE/DX = 0.0 ! ! D12 D(6,1,7,14) 62.3357 -DE/DX = 0.0 ! ! D13 D(23,1,7,3) -62.4834 -DE/DX = 0.0 ! ! D14 D(23,1,7,8) 116.4876 -DE/DX = 0.0 ! ! D15 D(23,1,7,13) 11.0949 -DE/DX = 0.0 ! ! D16 D(23,1,7,14) -6.868 -DE/DX = 0.0 ! ! D17 D(6,1,22,8) -133.6464 -DE/DX = 0.0 ! ! D18 D(6,1,22,13) -15.5119 -DE/DX = 0.0 ! ! D19 D(23,1,22,8) -170.2868 -DE/DX = 0.0 ! ! D20 D(23,1,22,13) -52.1523 -DE/DX = 0.0 ! ! D21 D(7,1,23,9) 133.6526 -DE/DX = 0.0 ! ! D22 D(7,1,23,12) 15.562 -DE/DX = 0.0 ! ! D23 D(22,1,23,9) 170.2563 -DE/DX = 0.0 ! ! D24 D(22,1,23,12) 52.1658 -DE/DX = 0.0 ! ! D25 D(4,2,3,5) -0.001 -DE/DX = 0.0 ! ! D26 D(4,2,3,7) -152.9884 -DE/DX = 0.0 ! ! D27 D(4,2,3,13) 131.5299 -DE/DX = 0.0 ! ! D28 D(4,2,3,14) 104.1108 -DE/DX = 0.0 ! ! D29 D(4,2,3,15) 79.0253 -DE/DX = 0.0 ! ! D30 D(4,2,3,20) 103.5872 -DE/DX = 0.0 ! ! D31 D(6,2,3,5) 152.9747 -DE/DX = 0.0 ! ! D32 D(6,2,3,7) -0.0128 -DE/DX = 0.0 ! ! D33 D(6,2,3,13) -75.4945 -DE/DX = 0.0 ! ! D34 D(6,2,3,14) -102.9135 -DE/DX = 0.0 ! ! D35 D(6,2,3,15) -127.999 -DE/DX = 0.0 ! ! D36 D(6,2,3,20) -103.4372 -DE/DX = 0.0 ! ! D37 D(10,2,3,5) -79.033 -DE/DX = 0.0 ! ! D38 D(10,2,3,7) 127.9796 -DE/DX = 0.0 ! ! D39 D(10,2,3,13) 52.4979 -DE/DX = 0.0 ! ! D40 D(10,2,3,14) 25.0788 -DE/DX = 0.0 ! ! D41 D(10,2,3,15) -0.0067 -DE/DX = 0.0 ! ! D42 D(10,2,3,20) 24.5552 -DE/DX = 0.0 ! ! D43 D(11,2,3,5) -104.1304 -DE/DX = 0.0 ! ! D44 D(11,2,3,7) 102.8821 -DE/DX = 0.0 ! ! D45 D(11,2,3,13) 27.4004 -DE/DX = 0.0 ! ! D46 D(11,2,3,14) -0.0186 -DE/DX = 0.0 ! ! D47 D(11,2,3,15) -25.1041 -DE/DX = 0.0 ! ! D48 D(11,2,3,20) -0.5423 -DE/DX = 0.0 ! ! D49 D(12,2,3,5) -131.5456 -DE/DX = 0.0 ! ! D50 D(12,2,3,7) 75.4669 -DE/DX = 0.0 ! ! D51 D(12,2,3,13) -0.0147 -DE/DX = 0.0 ! ! D52 D(12,2,3,14) -27.4338 -DE/DX = 0.0 ! ! D53 D(12,2,3,15) -52.5193 -DE/DX = 0.0 ! ! D54 D(12,2,3,20) -27.9574 -DE/DX = 0.0 ! ! D55 D(17,2,3,5) -103.624 -DE/DX = 0.0 ! ! D56 D(17,2,3,7) 103.3885 -DE/DX = 0.0 ! ! D57 D(17,2,3,13) 27.9068 -DE/DX = 0.0 ! ! D58 D(17,2,3,14) 0.4878 -DE/DX = 0.0 ! ! D59 D(17,2,3,15) -24.5978 -DE/DX = 0.0 ! ! D60 D(17,2,3,20) -0.0359 -DE/DX = 0.0 ! ! D61 D(3,2,6,1) 4.0501 -DE/DX = 0.0 ! ! D62 D(3,2,6,9) -177.1085 -DE/DX = 0.0 ! ! D63 D(3,2,6,23) 88.9758 -DE/DX = 0.0 ! ! D64 D(4,2,6,1) 159.2083 -DE/DX = 0.0 ! ! D65 D(4,2,6,9) -21.9504 -DE/DX = 0.0 ! ! D66 D(4,2,6,23) -115.866 -DE/DX = 0.0 ! ! D67 D(10,2,6,1) -99.8265 -DE/DX = 0.0 ! ! D68 D(10,2,6,9) 79.0149 -DE/DX = 0.0 ! ! D69 D(10,2,6,23) -14.9008 -DE/DX = 0.0 ! ! D70 D(17,2,6,1) -128.833 -DE/DX = 0.0 ! ! D71 D(17,2,6,9) 50.0083 -DE/DX = 0.0 ! ! D72 D(17,2,6,23) -43.9073 -DE/DX = 0.0 ! ! D73 D(3,2,10,15) 0.013 -DE/DX = 0.0 ! ! D74 D(3,2,10,16) 121.9964 -DE/DX = 0.0 ! ! D75 D(6,2,10,15) 112.604 -DE/DX = 0.0 ! ! D76 D(6,2,10,16) -125.4126 -DE/DX = 0.0 ! ! D77 D(12,2,10,15) 92.1109 -DE/DX = 0.0 ! ! D78 D(12,2,10,16) -145.9057 -DE/DX = 0.0 ! ! D79 D(17,2,10,15) 154.4605 -DE/DX = 0.0 ! ! D80 D(17,2,10,16) -83.5562 -DE/DX = 0.0 ! ! D81 D(3,2,12,13) 0.0275 -DE/DX = 0.0 ! ! D82 D(3,2,12,18) 134.7929 -DE/DX = 0.0 ! ! D83 D(3,2,12,23) -112.1155 -DE/DX = 0.0 ! ! D84 D(4,2,12,13) -135.532 -DE/DX = 0.0 ! ! D85 D(4,2,12,18) -0.7666 -DE/DX = 0.0 ! ! D86 D(4,2,12,23) 112.325 -DE/DX = 0.0 ! ! D87 D(10,2,12,13) -88.9061 -DE/DX = 0.0 ! ! D88 D(10,2,12,18) 45.8593 -DE/DX = 0.0 ! ! D89 D(10,2,12,23) 158.9509 -DE/DX = 0.0 ! ! D90 D(17,2,12,13) -151.0083 -DE/DX = 0.0 ! ! D91 D(17,2,12,18) -16.2429 -DE/DX = 0.0 ! ! D92 D(17,2,12,23) 96.8487 -DE/DX = 0.0 ! ! D93 D(2,3,7,1) -4.029 -DE/DX = 0.0 ! ! D94 D(2,3,7,8) 177.1263 -DE/DX = 0.0 ! ! D95 D(2,3,7,22) -89.015 -DE/DX = 0.0 ! ! D96 D(5,3,7,1) -159.1997 -DE/DX = 0.0 ! ! D97 D(5,3,7,8) 21.9556 -DE/DX = 0.0 ! ! D98 D(5,3,7,22) 115.8143 -DE/DX = 0.0 ! ! D99 D(15,3,7,1) 99.8245 -DE/DX = 0.0 ! ! D100 D(15,3,7,8) -79.0202 -DE/DX = 0.0 ! ! D101 D(15,3,7,22) 14.8385 -DE/DX = 0.0 ! ! D102 D(20,3,7,1) 128.8522 -DE/DX = 0.0 ! ! D103 D(20,3,7,8) -49.9925 -DE/DX = 0.0 ! ! D104 D(20,3,7,22) 43.8662 -DE/DX = 0.0 ! ! D105 D(2,3,13,12) 0.0275 -DE/DX = 0.0 ! ! D106 D(2,3,13,19) -134.6585 -DE/DX = 0.0 ! ! D107 D(2,3,13,22) 112.1758 -DE/DX = 0.0 ! ! D108 D(5,3,13,12) 135.5912 -DE/DX = 0.0 ! ! D109 D(5,3,13,19) 0.9051 -DE/DX = 0.0 ! ! D110 D(5,3,13,22) -112.2606 -DE/DX = 0.0 ! ! D111 D(15,3,13,12) 88.9331 -DE/DX = 0.0 ! ! D112 D(15,3,13,19) -45.7529 -DE/DX = 0.0 ! ! D113 D(15,3,13,22) -158.9186 -DE/DX = 0.0 ! ! D114 D(20,3,13,12) 151.0339 -DE/DX = 0.0 ! ! D115 D(20,3,13,19) 16.3479 -DE/DX = 0.0 ! ! D116 D(20,3,13,22) -96.8178 -DE/DX = 0.0 ! ! D117 D(2,3,15,10) 0.013 -DE/DX = 0.0 ! ! D118 D(2,3,15,21) -121.9693 -DE/DX = 0.0 ! ! D119 D(7,3,15,10) -112.5624 -DE/DX = 0.0 ! ! D120 D(7,3,15,21) 125.4553 -DE/DX = 0.0 ! ! D121 D(13,3,15,10) -92.1095 -DE/DX = 0.0 ! ! D122 D(13,3,15,21) 145.9082 -DE/DX = 0.0 ! ! D123 D(20,3,15,10) -154.4585 -DE/DX = 0.0 ! ! D124 D(20,3,15,21) 83.5592 -DE/DX = 0.0 ! ! D125 D(2,4,10,11) -61.1983 -DE/DX = 0.0 ! ! D126 D(3,5,14,15) -108.9836 -DE/DX = 0.0 ! ! D127 D(1,6,11,4) 123.1851 -DE/DX = 0.0 ! ! D128 D(1,6,11,10) 80.3604 -DE/DX = 0.0 ! ! D129 D(1,6,11,17) -154.7296 -DE/DX = 0.0 ! ! D130 D(9,6,11,4) -103.2246 -DE/DX = 0.0 ! ! D131 D(9,6,11,10) -146.0493 -DE/DX = 0.0 ! ! D132 D(9,6,11,17) -21.1393 -DE/DX = 0.0 ! ! D133 D(23,6,11,4) 179.6434 -DE/DX = 0.0 ! ! D134 D(23,6,11,10) 136.8187 -DE/DX = 0.0 ! ! D135 D(23,6,11,17) -98.2713 -DE/DX = 0.0 ! ! D136 D(1,6,12,13) 34.6667 -DE/DX = 0.0 ! ! D137 D(1,6,12,18) -124.0552 -DE/DX = 0.0 ! ! D138 D(9,6,12,13) 157.4289 -DE/DX = 0.0 ! ! D139 D(9,6,12,18) -1.2929 -DE/DX = 0.0 ! ! D140 D(1,7,13,12) -34.6194 -DE/DX = 0.0 ! ! D141 D(1,7,13,19) 124.0905 -DE/DX = 0.0 ! ! D142 D(8,7,13,12) -157.3857 -DE/DX = 0.0 ! ! D143 D(8,7,13,19) 1.3243 -DE/DX = 0.0 ! ! D144 D(1,7,14,5) -123.1739 -DE/DX = 0.0 ! ! D145 D(1,7,14,15) -80.3092 -DE/DX = 0.0 ! ! D146 D(1,7,14,20) 154.7684 -DE/DX = 0.0 ! ! D147 D(8,7,14,5) 103.2318 -DE/DX = 0.0 ! ! D148 D(8,7,14,15) 146.0965 -DE/DX = 0.0 ! ! D149 D(8,7,14,20) 21.1741 -DE/DX = 0.0 ! ! D150 D(22,7,14,5) -179.6989 -DE/DX = 0.0 ! ! D151 D(22,7,14,15) -136.8342 -DE/DX = 0.0 ! ! D152 D(22,7,14,20) 98.2434 -DE/DX = 0.0 ! ! D153 D(15,10,11,6) -60.5186 -DE/DX = 0.0 ! ! D154 D(15,10,11,12) 34.9305 -DE/DX = 0.0 ! ! D155 D(15,10,11,17) -169.4324 -DE/DX = 0.0 ! ! D156 D(16,10,11,6) 105.1965 -DE/DX = 0.0 ! ! D157 D(16,10,11,12) -159.3544 -DE/DX = 0.0 ! ! D158 D(16,10,11,17) -3.7173 -DE/DX = 0.0 ! ! D159 D(2,10,15,3) -0.0066 -DE/DX = 0.0 ! ! D160 D(2,10,15,5) 18.0801 -DE/DX = 0.0 ! ! D161 D(2,10,15,14) -49.7676 -DE/DX = 0.0 ! ! D162 D(2,10,15,21) 116.0531 -DE/DX = 0.0 ! ! D163 D(4,10,15,3) -18.1047 -DE/DX = 0.0 ! ! D164 D(4,10,15,5) -0.018 -DE/DX = 0.0 ! ! D165 D(4,10,15,14) -67.8657 -DE/DX = 0.0 ! ! D166 D(4,10,15,21) 97.955 -DE/DX = 0.0 ! ! D167 D(11,10,15,3) 49.7529 -DE/DX = 0.0 ! ! D168 D(11,10,15,5) 67.8396 -DE/DX = 0.0 ! ! D169 D(11,10,15,14) -0.0081 -DE/DX = 0.0 ! ! D170 D(11,10,15,21) 165.8126 -DE/DX = 0.0 ! ! D171 D(16,10,15,3) -116.0642 -DE/DX = 0.0 ! ! D172 D(16,10,15,5) -97.9775 -DE/DX = 0.0 ! ! D173 D(16,10,15,14) -165.8252 -DE/DX = 0.0 ! ! D174 D(16,10,15,21) -0.0045 -DE/DX = 0.0 ! ! D175 D(4,11,12,13) 72.9737 -DE/DX = 0.0 ! ! D176 D(4,11,12,18) -168.5291 -DE/DX = 0.0 ! ! D177 D(4,11,12,23) -53.3723 -DE/DX = 0.0 ! ! D178 D(10,11,12,13) -32.8311 -DE/DX = 0.0 ! ! D179 D(10,11,12,18) 85.6661 -DE/DX = 0.0 ! ! D180 D(10,11,12,23) -159.1771 -DE/DX = 0.0 ! ! D181 D(17,11,12,13) 170.5707 -DE/DX = 0.0 ! ! D182 D(17,11,12,18) -70.9321 -DE/DX = 0.0 ! ! D183 D(17,11,12,23) 44.2247 -DE/DX = 0.0 ! ! D184 D(2,12,13,3) -0.013 -DE/DX = 0.0 ! ! D185 D(2,12,13,7) -28.1418 -DE/DX = 0.0 ! ! D186 D(2,12,13,14) 45.0792 -DE/DX = 0.0 ! ! D187 D(2,12,13,19) 162.0747 -DE/DX = 0.0 ! ! D188 D(2,12,13,22) -81.128 -DE/DX = 0.0 ! ! D189 D(6,12,13,3) 28.111 -DE/DX = 0.0 ! ! D190 D(6,12,13,7) -0.0178 -DE/DX = 0.0 ! ! D191 D(6,12,13,14) 73.2031 -DE/DX = 0.0 ! ! D192 D(6,12,13,19) -169.8014 -DE/DX = 0.0 ! ! D193 D(6,12,13,22) -53.0041 -DE/DX = 0.0 ! ! D194 D(11,12,13,3) -45.1204 -DE/DX = 0.0 ! ! D195 D(11,12,13,7) -73.2492 -DE/DX = 0.0 ! ! D196 D(11,12,13,14) -0.0282 -DE/DX = 0.0 ! ! D197 D(11,12,13,19) 116.9673 -DE/DX = 0.0 ! ! D198 D(11,12,13,22) -126.2354 -DE/DX = 0.0 ! ! D199 D(18,12,13,3) -162.12 -DE/DX = 0.0 ! ! D200 D(18,12,13,7) 169.7512 -DE/DX = 0.0 ! ! D201 D(18,12,13,14) -117.0279 -DE/DX = 0.0 ! ! D202 D(18,12,13,19) -0.0324 -DE/DX = 0.0 ! ! D203 D(18,12,13,22) 116.7649 -DE/DX = 0.0 ! ! D204 D(23,12,13,3) 81.0848 -DE/DX = 0.0 ! ! D205 D(23,12,13,7) 52.956 -DE/DX = 0.0 ! ! D206 D(23,12,13,14) 126.177 -DE/DX = 0.0 ! ! D207 D(23,12,13,19) -116.8275 -DE/DX = 0.0 ! ! D208 D(23,12,13,22) -0.0302 -DE/DX = 0.0 ! ! D209 D(2,12,23,1) 35.343 -DE/DX = 0.0 ! ! D210 D(2,12,23,9) -19.2609 -DE/DX = 0.0 ! ! D211 D(11,12,23,1) 77.2013 -DE/DX = 0.0 ! ! D212 D(11,12,23,9) 22.5973 -DE/DX = 0.0 ! ! D213 D(13,12,23,1) -49.6478 -DE/DX = 0.0 ! ! D214 D(13,12,23,9) -104.2517 -DE/DX = 0.0 ! ! D215 D(18,12,23,1) -167.8083 -DE/DX = 0.0 ! ! D216 D(18,12,23,9) 137.5878 -DE/DX = 0.0 ! ! D217 D(12,13,14,5) -72.9417 -DE/DX = 0.0 ! ! D218 D(12,13,14,15) 32.8731 -DE/DX = 0.0 ! ! D219 D(12,13,14,20) -170.5309 -DE/DX = 0.0 ! ! D220 D(19,13,14,5) 168.5634 -DE/DX = 0.0 ! ! D221 D(19,13,14,15) -85.6218 -DE/DX = 0.0 ! ! D222 D(19,13,14,20) 70.9742 -DE/DX = 0.0 ! ! D223 D(22,13,14,5) 53.408 -DE/DX = 0.0 ! ! D224 D(22,13,14,15) 159.2228 -DE/DX = 0.0 ! ! D225 D(22,13,14,20) -44.1811 -DE/DX = 0.0 ! ! D226 D(3,13,22,1) -35.3529 -DE/DX = 0.0 ! ! D227 D(3,13,22,8) 19.1903 -DE/DX = 0.0 ! ! D228 D(12,13,22,1) 49.615 -DE/DX = 0.0 ! ! D229 D(12,13,22,8) 104.1582 -DE/DX = 0.0 ! ! D230 D(14,13,22,1) -77.2364 -DE/DX = 0.0 ! ! D231 D(14,13,22,8) -22.6932 -DE/DX = 0.0 ! ! D232 D(19,13,22,1) 167.777 -DE/DX = 0.0 ! ! D233 D(19,13,22,8) -137.6798 -DE/DX = 0.0 ! ! D234 D(7,14,15,10) 60.495 -DE/DX = 0.0 ! ! D235 D(7,14,15,21) -105.2235 -DE/DX = 0.0 ! ! D236 D(13,14,15,10) -34.9336 -DE/DX = 0.0 ! ! D237 D(13,14,15,21) 159.3479 -DE/DX = 0.0 ! ! D238 D(20,14,15,10) 169.4307 -DE/DX = 0.0 ! ! D239 D(20,14,15,21) 3.7122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.967120 0.000490 0.392653 2 6 0 0.386055 -0.686672 -1.142305 3 6 0 0.385751 0.686454 -1.142584 4 1 0 0.076362 -1.320758 -1.937714 5 1 0 0.075829 1.320150 -1.938158 6 6 0 1.438120 -1.144216 -0.205061 7 6 0 1.437452 1.144792 -0.205249 8 8 0 1.816265 2.239517 0.072087 9 8 0 1.817619 -2.238694 0.072386 10 6 0 -2.297500 -0.699782 -0.654080 11 6 0 -1.371823 -1.363084 0.107594 12 6 0 -0.940535 -0.779045 1.441654 13 6 0 -0.941679 0.779785 1.441257 14 6 0 -1.373162 1.362513 0.106702 15 6 0 -2.298155 0.697810 -0.654624 16 1 0 -2.851781 -1.226767 -1.406880 17 1 0 -1.241670 -2.423071 -0.006075 18 1 0 -1.668482 -1.124015 2.168163 19 1 0 -1.670547 1.124053 2.167184 20 1 0 -1.243920 2.422523 -0.007754 21 1 0 -2.852863 1.223710 -1.407868 22 1 0 0.010004 1.179028 1.756086 23 1 0 0.011898 -1.176673 1.756183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308258 0.000000 3 C 2.308295 1.373126 0.000000 4 H 3.278913 1.063320 2.181021 0.000000 5 H 3.278897 2.181045 1.063278 2.640908 0.000000 6 C 1.395512 1.481423 2.310364 2.210800 3.306442 7 C 1.395515 2.310361 1.481467 3.306499 2.210824 8 O 2.266884 3.476037 2.435939 4.443211 2.813439 9 O 2.266907 2.435903 3.476045 2.813376 4.443140 10 C 4.446686 2.727637 3.059432 2.769214 3.370708 11 C 3.617891 2.260512 2.975335 2.506455 3.671586 12 C 3.187873 2.906066 3.253461 3.570387 4.106427 13 C 3.188727 3.253946 2.906375 4.106840 3.570401 14 C 3.618613 2.975571 2.260873 3.671607 2.506556 15 C 4.446978 3.059347 2.727927 3.370351 2.769579 16 H 5.288316 3.293218 3.769865 2.977355 3.916624 17 H 4.040911 2.637345 3.689078 2.585253 4.413666 18 H 4.199351 3.920662 4.296361 4.465581 5.087085 19 H 4.200473 4.296633 3.921023 5.087139 4.465660 20 H 4.041948 3.689325 2.637727 4.413620 2.585232 21 H 5.288703 3.769705 3.293576 3.916046 2.977876 22 H 2.660490 3.467408 2.964136 4.460660 3.697524 23 H 2.658537 2.963330 3.466101 3.697268 4.459413 6 7 8 9 10 6 C 0.000000 7 C 2.289008 0.000000 8 O 3.416058 1.191150 0.000000 9 O 1.191167 3.416078 4.478211 0.000000 10 C 3.788667 4.189722 5.107823 4.453112 0.000000 11 C 2.835743 3.778801 4.810811 3.307639 1.370035 12 C 2.915994 3.473940 4.311308 3.407768 2.497947 13 C 3.474994 2.916244 3.407594 4.312627 2.901346 14 C 3.779443 2.836242 3.307987 4.811544 2.384586 15 C 4.189859 3.788996 4.453473 5.107954 1.397592 16 H 4.455831 5.046358 5.999427 5.001552 1.073149 17 H 2.975960 4.466208 5.576451 3.065844 2.122360 18 H 3.909421 4.519668 5.277342 4.217546 2.922446 19 H 4.520664 3.910055 4.218003 5.278593 3.417451 20 H 4.466978 2.976803 3.066692 5.577310 3.358058 21 H 5.046420 4.456380 5.002288 5.999400 2.139263 22 H 3.359029 2.426029 2.687577 4.217006 3.829282 23 H 2.425209 3.356876 4.214531 2.687692 3.371960 11 12 13 14 15 11 C 0.000000 12 C 1.518824 0.000000 13 C 2.560384 1.558830 0.000000 14 C 2.725597 2.560378 1.518811 0.000000 15 C 2.384607 2.901485 2.497892 1.370058 0.000000 16 H 2.121907 3.459402 3.973239 3.343892 2.139249 17 H 1.073980 2.211204 3.527471 3.789545 3.358076 18 H 2.095496 1.084770 2.163583 3.243402 3.418137 19 H 3.242992 2.163583 1.084776 2.095444 2.922016 20 H 3.789523 3.527444 2.211237 1.073976 2.122378 21 H 3.343891 3.973387 3.459365 2.121957 1.073149 22 H 3.330061 2.199191 1.078987 2.160389 3.372046 23 H 2.160389 1.078965 2.199140 3.329661 3.829102 16 17 18 19 20 16 H 0.000000 17 H 2.446601 0.000000 18 H 3.767186 2.568468 0.000000 19 H 4.437973 4.181995 2.248069 0.000000 20 H 4.226120 4.845595 4.182439 2.568733 0.000000 21 H 2.450477 4.226107 4.438758 3.766802 2.446665 22 H 4.897144 4.200835 2.879432 1.730975 2.495944 23 H 4.267099 2.496096 1.730947 2.879737 4.200329 21 22 23 21 H 0.000000 22 H 4.267155 0.000000 23 H 4.896929 2.355702 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.967120 0.000490 0.392653 2 6 0 0.386055 -0.686672 -1.142305 3 6 0 0.385751 0.686454 -1.142584 4 1 0 0.076362 -1.320758 -1.937714 5 1 0 0.075829 1.320150 -1.938158 6 6 0 1.438120 -1.144216 -0.205061 7 6 0 1.437452 1.144792 -0.205249 8 8 0 1.816265 2.239517 0.072087 9 8 0 1.817619 -2.238694 0.072386 10 6 0 -2.297500 -0.699782 -0.654080 11 6 0 -1.371823 -1.363084 0.107594 12 6 0 -0.940535 -0.779045 1.441654 13 6 0 -0.941679 0.779785 1.441257 14 6 0 -1.373162 1.362513 0.106702 15 6 0 -2.298155 0.697810 -0.654624 16 1 0 -2.851781 -1.226767 -1.406880 17 1 0 -1.241670 -2.423071 -0.006075 18 1 0 -1.668482 -1.124015 2.168163 19 1 0 -1.670547 1.124053 2.167184 20 1 0 -1.243920 2.422523 -0.007754 21 1 0 -2.852863 1.223710 -1.407868 22 1 0 0.010004 1.179028 1.756086 23 1 0 0.011898 -1.176673 1.756183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022810 0.9009561 0.6866281 1|1|UNPC-CHWS-268|FTS|RHF|3-21G|C10H10O3|MF2310|15-Mar-2013|0||# opt=( calcfc,ts,noeigen) freq rhf/3-21g geom=connectivity||Title Card Requir ed||0,1|O,1.96712,0.00049,0.392653|C,0.386055,-0.686672,-1.142305|C,0. 385751,0.686454,-1.142584|H,0.076362,-1.320758,-1.937714|H,0.075829,1. 32015,-1.938158|C,1.43812,-1.144216,-0.205061|C,1.437452,1.144792,-0.2 05249|O,1.816265,2.239517,0.072087|O,1.817619,-2.238694,0.072386|C,-2. 2975,-0.699782,-0.65408|C,-1.371823,-1.363084,0.107594|C,-0.940535,-0. 779045,1.441654|C,-0.941679,0.779785,1.441257|C,-1.373162,1.362513,0.1 06702|C,-2.298155,0.69781,-0.654624|H,-2.851781,-1.226767,-1.40688|H,- 1.24167,-2.423071,-0.006075|H,-1.668482,-1.124015,2.168163|H,-1.670547 ,1.124053,2.167184|H,-1.24392,2.422523,-0.007754|H,-2.852863,1.22371,- 1.407868|H,0.010004,1.179028,1.756086|H,0.011898,-1.176673,1.756183||V ersion=EM64W-G09RevC.01|State=1-A|HF=-605.6035912|RMSD=3.979e-009|RMSF =1.151e-005|Dipole=-2.1682034,-0.0006432,-0.868539|Polar=0.,0.,0.,0.,0 .,0.|Quadrupole=-4.2797474,-3.2618417,7.5415891,-0.0001436,-1.5529467, 0.0004017|PG=C01 [X(C10H10O3)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 11:09:22 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mf2310\3rdYearCompLab\endo_ts4.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.96712,0.00049,0.392653 C,0,0.386055,-0.686672,-1.142305 C,0,0.385751,0.686454,-1.142584 H,0,0.076362,-1.320758,-1.937714 H,0,0.075829,1.32015,-1.938158 C,0,1.43812,-1.144216,-0.205061 C,0,1.437452,1.144792,-0.205249 O,0,1.816265,2.239517,0.072087 O,0,1.817619,-2.238694,0.072386 C,0,-2.2975,-0.699782,-0.65408 C,0,-1.371823,-1.363084,0.107594 C,0,-0.940535,-0.779045,1.441654 C,0,-0.941679,0.779785,1.441257 C,0,-1.373162,1.362513,0.106702 C,0,-2.298155,0.69781,-0.654624 H,0,-2.851781,-1.226767,-1.40688 H,0,-1.24167,-2.423071,-0.006075 H,0,-1.668482,-1.124015,2.168163 H,0,-1.670547,1.124053,2.167184 H,0,-1.24392,2.422523,-0.007754 H,0,-2.852863,1.22371,-1.407868 H,0,0.010004,1.179028,1.756086 H,0,0.011898,-1.176673,1.756183 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3955 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3955 calculate D2E/DX2 analytically ! ! R3 R(1,22) 2.6605 calculate D2E/DX2 analytically ! ! R4 R(1,23) 2.6585 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3731 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0633 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.4814 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.7276 calculate D2E/DX2 analytically ! ! R9 R(2,11) 2.2605 calculate D2E/DX2 analytically ! ! R10 R(2,12) 2.9061 calculate D2E/DX2 analytically ! ! R11 R(2,17) 2.6373 calculate D2E/DX2 analytically ! ! R12 R(3,5) 1.0633 calculate D2E/DX2 analytically ! ! R13 R(3,7) 1.4815 calculate D2E/DX2 analytically ! ! R14 R(3,13) 2.9064 calculate D2E/DX2 analytically ! ! R15 R(3,14) 2.2609 calculate D2E/DX2 analytically ! ! R16 R(3,15) 2.7279 calculate D2E/DX2 analytically ! ! R17 R(3,20) 2.6377 calculate D2E/DX2 analytically ! ! R18 R(4,10) 2.7692 calculate D2E/DX2 analytically ! ! R19 R(4,11) 2.5065 calculate D2E/DX2 analytically ! ! R20 R(5,14) 2.5066 calculate D2E/DX2 analytically ! ! R21 R(5,15) 2.7696 calculate D2E/DX2 analytically ! ! R22 R(6,9) 1.1912 calculate D2E/DX2 analytically ! ! R23 R(6,11) 2.8357 calculate D2E/DX2 analytically ! ! R24 R(6,12) 2.916 calculate D2E/DX2 analytically ! ! R25 R(6,23) 2.4252 calculate D2E/DX2 analytically ! ! R26 R(7,8) 1.1911 calculate D2E/DX2 analytically ! ! R27 R(7,13) 2.9162 calculate D2E/DX2 analytically ! ! R28 R(7,14) 2.8362 calculate D2E/DX2 analytically ! ! R29 R(7,22) 2.426 calculate D2E/DX2 analytically ! ! R30 R(8,22) 2.6876 calculate D2E/DX2 analytically ! ! R31 R(9,23) 2.6877 calculate D2E/DX2 analytically ! ! R32 R(10,11) 1.37 calculate D2E/DX2 analytically ! ! R33 R(10,15) 1.3976 calculate D2E/DX2 analytically ! ! R34 R(10,16) 1.0731 calculate D2E/DX2 analytically ! ! R35 R(11,12) 1.5188 calculate D2E/DX2 analytically ! ! R36 R(11,17) 1.074 calculate D2E/DX2 analytically ! ! R37 R(12,13) 1.5588 calculate D2E/DX2 analytically ! ! R38 R(12,18) 1.0848 calculate D2E/DX2 analytically ! ! R39 R(12,23) 1.079 calculate D2E/DX2 analytically ! ! R40 R(13,14) 1.5188 calculate D2E/DX2 analytically ! ! R41 R(13,19) 1.0848 calculate D2E/DX2 analytically ! ! R42 R(13,22) 1.079 calculate D2E/DX2 analytically ! ! R43 R(14,15) 1.3701 calculate D2E/DX2 analytically ! ! R44 R(14,20) 1.074 calculate D2E/DX2 analytically ! ! R45 R(15,21) 1.0731 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 110.1958 calculate D2E/DX2 analytically ! ! A2 A(6,1,22) 107.6986 calculate D2E/DX2 analytically ! ! A3 A(7,1,23) 107.6789 calculate D2E/DX2 analytically ! ! A4 A(22,1,23) 52.5758 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 126.5918 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 108.0074 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 90.265 calculate D2E/DX2 analytically ! ! A8 A(3,2,11) 107.4077 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 91.8261 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 131.1734 calculate D2E/DX2 analytically ! ! A11 A(4,2,6) 119.7305 calculate D2E/DX2 analytically ! ! A12 A(4,2,12) 120.8787 calculate D2E/DX2 analytically ! ! A13 A(4,2,17) 75.5168 calculate D2E/DX2 analytically ! ! A14 A(6,2,10) 125.7301 calculate D2E/DX2 analytically ! ! A15 A(6,2,17) 87.8448 calculate D2E/DX2 analytically ! ! A16 A(10,2,12) 52.5248 calculate D2E/DX2 analytically ! ! A17 A(10,2,17) 46.5685 calculate D2E/DX2 analytically ! ! A18 A(12,2,17) 46.7064 calculate D2E/DX2 analytically ! ! A19 A(2,3,5) 126.5982 calculate D2E/DX2 analytically ! ! A20 A(2,3,7) 108.0047 calculate D2E/DX2 analytically ! ! A21 A(2,3,13) 91.8357 calculate D2E/DX2 analytically ! ! A22 A(2,3,14) 107.4027 calculate D2E/DX2 analytically ! ! A23 A(2,3,15) 90.2489 calculate D2E/DX2 analytically ! ! A24 A(2,3,20) 131.1641 calculate D2E/DX2 analytically ! ! A25 A(5,3,7) 119.7321 calculate D2E/DX2 analytically ! ! A26 A(5,3,13) 120.8591 calculate D2E/DX2 analytically ! ! A27 A(5,3,20) 75.4969 calculate D2E/DX2 analytically ! ! A28 A(7,3,15) 125.7313 calculate D2E/DX2 analytically ! ! A29 A(7,3,20) 87.8662 calculate D2E/DX2 analytically ! ! A30 A(13,3,15) 52.5175 calculate D2E/DX2 analytically ! ! A31 A(13,3,20) 46.7012 calculate D2E/DX2 analytically ! ! A32 A(15,3,20) 46.5628 calculate D2E/DX2 analytically ! ! A33 A(1,6,2) 106.6687 calculate D2E/DX2 analytically ! ! A34 A(1,6,9) 122.2193 calculate D2E/DX2 analytically ! ! A35 A(1,6,11) 113.061 calculate D2E/DX2 analytically ! ! A36 A(1,6,12) 87.9725 calculate D2E/DX2 analytically ! ! A37 A(2,6,9) 131.102 calculate D2E/DX2 analytically ! ! A38 A(2,6,23) 95.6312 calculate D2E/DX2 analytically ! ! A39 A(9,6,11) 102.6561 calculate D2E/DX2 analytically ! ! A40 A(9,6,12) 104.0883 calculate D2E/DX2 analytically ! ! A41 A(11,6,23) 47.7066 calculate D2E/DX2 analytically ! ! A42 A(1,7,3) 106.6687 calculate D2E/DX2 analytically ! ! A43 A(1,7,8) 122.2183 calculate D2E/DX2 analytically ! ! A44 A(1,7,13) 88.0007 calculate D2E/DX2 analytically ! ! A45 A(1,7,14) 113.0754 calculate D2E/DX2 analytically ! ! A46 A(3,7,8) 131.1031 calculate D2E/DX2 analytically ! ! A47 A(3,7,22) 95.6344 calculate D2E/DX2 analytically ! ! A48 A(8,7,13) 104.0652 calculate D2E/DX2 analytically ! ! A49 A(8,7,14) 102.6498 calculate D2E/DX2 analytically ! ! A50 A(14,7,22) 47.6951 calculate D2E/DX2 analytically ! ! A51 A(2,10,15) 89.747 calculate D2E/DX2 analytically ! ! A52 A(2,10,16) 112.6408 calculate D2E/DX2 analytically ! ! A53 A(4,10,15) 102.9714 calculate D2E/DX2 analytically ! ! A54 A(4,10,16) 90.4284 calculate D2E/DX2 analytically ! ! A55 A(11,10,15) 118.9917 calculate D2E/DX2 analytically ! ! A56 A(11,10,16) 120.0809 calculate D2E/DX2 analytically ! ! A57 A(15,10,16) 119.3767 calculate D2E/DX2 analytically ! ! A58 A(4,11,6) 48.4098 calculate D2E/DX2 analytically ! ! A59 A(4,11,12) 123.1058 calculate D2E/DX2 analytically ! ! A60 A(4,11,17) 81.9684 calculate D2E/DX2 analytically ! ! A61 A(6,11,10) 124.8094 calculate D2E/DX2 analytically ! ! A62 A(6,11,17) 86.814 calculate D2E/DX2 analytically ! ! A63 A(10,11,12) 119.6045 calculate D2E/DX2 analytically ! ! A64 A(10,11,17) 120.0584 calculate D2E/DX2 analytically ! ! A65 A(12,11,17) 115.9811 calculate D2E/DX2 analytically ! ! A66 A(2,12,13) 88.1847 calculate D2E/DX2 analytically ! ! A67 A(2,12,18) 155.7753 calculate D2E/DX2 analytically ! ! A68 A(2,12,23) 82.4123 calculate D2E/DX2 analytically ! ! A69 A(6,12,13) 97.2203 calculate D2E/DX2 analytically ! ! A70 A(6,12,18) 152.3489 calculate D2E/DX2 analytically ! ! A71 A(11,12,13) 112.588 calculate D2E/DX2 analytically ! ! A72 A(11,12,18) 105.9871 calculate D2E/DX2 analytically ! ! A73 A(11,12,23) 111.4075 calculate D2E/DX2 analytically ! ! A74 A(13,12,18) 108.5233 calculate D2E/DX2 analytically ! ! A75 A(13,12,23) 111.6693 calculate D2E/DX2 analytically ! ! A76 A(18,12,23) 106.2563 calculate D2E/DX2 analytically ! ! A77 A(3,13,12) 88.1535 calculate D2E/DX2 analytically ! ! A78 A(3,13,19) 155.7836 calculate D2E/DX2 analytically ! ! A79 A(3,13,22) 82.4403 calculate D2E/DX2 analytically ! ! A80 A(7,13,12) 97.1639 calculate D2E/DX2 analytically ! ! A81 A(7,13,19) 152.4069 calculate D2E/DX2 analytically ! ! A82 A(12,13,14) 112.5883 calculate D2E/DX2 analytically ! ! A83 A(12,13,19) 108.523 calculate D2E/DX2 analytically ! ! A84 A(12,13,22) 111.6721 calculate D2E/DX2 analytically ! ! A85 A(14,13,19) 105.9837 calculate D2E/DX2 analytically ! ! A86 A(14,13,22) 111.4071 calculate D2E/DX2 analytically ! ! A87 A(19,13,22) 106.2568 calculate D2E/DX2 analytically ! ! A88 A(5,14,7) 48.4033 calculate D2E/DX2 analytically ! ! A89 A(5,14,13) 123.1014 calculate D2E/DX2 analytically ! ! A90 A(5,14,20) 81.9622 calculate D2E/DX2 analytically ! ! A91 A(7,14,15) 124.7981 calculate D2E/DX2 analytically ! ! A92 A(7,14,20) 86.8352 calculate D2E/DX2 analytically ! ! A93 A(13,14,15) 119.5995 calculate D2E/DX2 analytically ! ! A94 A(13,14,20) 115.9853 calculate D2E/DX2 analytically ! ! A95 A(15,14,20) 120.0583 calculate D2E/DX2 analytically ! ! A96 A(3,15,10) 89.7391 calculate D2E/DX2 analytically ! ! A97 A(3,15,21) 112.6464 calculate D2E/DX2 analytically ! ! A98 A(5,15,10) 102.9726 calculate D2E/DX2 analytically ! ! A99 A(5,15,21) 90.4389 calculate D2E/DX2 analytically ! ! A100 A(10,15,14) 118.9883 calculate D2E/DX2 analytically ! ! A101 A(10,15,21) 119.378 calculate D2E/DX2 analytically ! ! A102 A(14,15,21) 120.0837 calculate D2E/DX2 analytically ! ! A103 A(1,22,8) 50.1552 calculate D2E/DX2 analytically ! ! A104 A(1,22,13) 109.5963 calculate D2E/DX2 analytically ! ! A105 A(8,22,13) 123.7769 calculate D2E/DX2 analytically ! ! A106 A(1,23,9) 50.1736 calculate D2E/DX2 analytically ! ! A107 A(1,23,12) 109.6645 calculate D2E/DX2 analytically ! ! A108 A(9,23,12) 123.7833 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,2) -6.7279 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,9) 174.3041 calculate D2E/DX2 analytically ! ! D3 D(7,1,6,11) -62.3449 calculate D2E/DX2 analytically ! ! D4 D(7,1,6,12) -80.2938 calculate D2E/DX2 analytically ! ! D5 D(22,1,6,2) 62.4432 calculate D2E/DX2 analytically ! ! D6 D(22,1,6,9) -116.5248 calculate D2E/DX2 analytically ! ! D7 D(22,1,6,11) 6.8262 calculate D2E/DX2 analytically ! ! D8 D(22,1,6,12) -11.1226 calculate D2E/DX2 analytically ! ! D9 D(6,1,7,3) 6.7203 calculate D2E/DX2 analytically ! ! D10 D(6,1,7,8) -174.3087 calculate D2E/DX2 analytically ! ! D11 D(6,1,7,13) 80.2987 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,14) 62.3357 calculate D2E/DX2 analytically ! ! D13 D(23,1,7,3) -62.4834 calculate D2E/DX2 analytically ! ! D14 D(23,1,7,8) 116.4876 calculate D2E/DX2 analytically ! ! D15 D(23,1,7,13) 11.0949 calculate D2E/DX2 analytically ! ! D16 D(23,1,7,14) -6.868 calculate D2E/DX2 analytically ! ! D17 D(6,1,22,8) -133.6464 calculate D2E/DX2 analytically ! ! D18 D(6,1,22,13) -15.5119 calculate D2E/DX2 analytically ! ! D19 D(23,1,22,8) -170.2868 calculate D2E/DX2 analytically ! ! D20 D(23,1,22,13) -52.1523 calculate D2E/DX2 analytically ! ! D21 D(7,1,23,9) 133.6526 calculate D2E/DX2 analytically ! ! D22 D(7,1,23,12) 15.562 calculate D2E/DX2 analytically ! ! D23 D(22,1,23,9) 170.2563 calculate D2E/DX2 analytically ! ! D24 D(22,1,23,12) 52.1658 calculate D2E/DX2 analytically ! ! D25 D(4,2,3,5) -0.001 calculate D2E/DX2 analytically ! ! D26 D(4,2,3,7) -152.9884 calculate D2E/DX2 analytically ! ! D27 D(4,2,3,13) 131.5299 calculate D2E/DX2 analytically ! ! D28 D(4,2,3,14) 104.1108 calculate D2E/DX2 analytically ! ! D29 D(4,2,3,15) 79.0253 calculate D2E/DX2 analytically ! ! D30 D(4,2,3,20) 103.5872 calculate D2E/DX2 analytically ! ! D31 D(6,2,3,5) 152.9747 calculate D2E/DX2 analytically ! ! D32 D(6,2,3,7) -0.0128 calculate D2E/DX2 analytically ! ! D33 D(6,2,3,13) -75.4945 calculate D2E/DX2 analytically ! ! D34 D(6,2,3,14) -102.9135 calculate D2E/DX2 analytically ! ! D35 D(6,2,3,15) -127.999 calculate D2E/DX2 analytically ! ! D36 D(6,2,3,20) -103.4372 calculate D2E/DX2 analytically ! ! D37 D(10,2,3,5) -79.033 calculate D2E/DX2 analytically ! ! D38 D(10,2,3,7) 127.9796 calculate D2E/DX2 analytically ! ! D39 D(10,2,3,13) 52.4979 calculate D2E/DX2 analytically ! ! D40 D(10,2,3,14) 25.0788 calculate D2E/DX2 analytically ! ! D41 D(10,2,3,15) -0.0067 calculate D2E/DX2 analytically ! ! D42 D(10,2,3,20) 24.5552 calculate D2E/DX2 analytically ! ! D43 D(11,2,3,5) -104.1304 calculate D2E/DX2 analytically ! ! D44 D(11,2,3,7) 102.8821 calculate D2E/DX2 analytically ! ! D45 D(11,2,3,13) 27.4004 calculate D2E/DX2 analytically ! ! D46 D(11,2,3,14) -0.0186 calculate D2E/DX2 analytically ! ! D47 D(11,2,3,15) -25.1041 calculate D2E/DX2 analytically ! ! D48 D(11,2,3,20) -0.5423 calculate D2E/DX2 analytically ! ! D49 D(12,2,3,5) -131.5456 calculate D2E/DX2 analytically ! ! D50 D(12,2,3,7) 75.4669 calculate D2E/DX2 analytically ! ! D51 D(12,2,3,13) -0.0147 calculate D2E/DX2 analytically ! ! D52 D(12,2,3,14) -27.4338 calculate D2E/DX2 analytically ! ! D53 D(12,2,3,15) -52.5193 calculate D2E/DX2 analytically ! ! D54 D(12,2,3,20) -27.9574 calculate D2E/DX2 analytically ! ! D55 D(17,2,3,5) -103.624 calculate D2E/DX2 analytically ! ! D56 D(17,2,3,7) 103.3885 calculate D2E/DX2 analytically ! ! D57 D(17,2,3,13) 27.9068 calculate D2E/DX2 analytically ! ! D58 D(17,2,3,14) 0.4878 calculate D2E/DX2 analytically ! ! D59 D(17,2,3,15) -24.5978 calculate D2E/DX2 analytically ! ! D60 D(17,2,3,20) -0.0359 calculate D2E/DX2 analytically ! ! D61 D(3,2,6,1) 4.0501 calculate D2E/DX2 analytically ! ! D62 D(3,2,6,9) -177.1085 calculate D2E/DX2 analytically ! ! D63 D(3,2,6,23) 88.9758 calculate D2E/DX2 analytically ! ! D64 D(4,2,6,1) 159.2083 calculate D2E/DX2 analytically ! ! D65 D(4,2,6,9) -21.9504 calculate D2E/DX2 analytically ! ! D66 D(4,2,6,23) -115.866 calculate D2E/DX2 analytically ! ! D67 D(10,2,6,1) -99.8265 calculate D2E/DX2 analytically ! ! D68 D(10,2,6,9) 79.0149 calculate D2E/DX2 analytically ! ! D69 D(10,2,6,23) -14.9008 calculate D2E/DX2 analytically ! ! D70 D(17,2,6,1) -128.833 calculate D2E/DX2 analytically ! ! D71 D(17,2,6,9) 50.0083 calculate D2E/DX2 analytically ! ! D72 D(17,2,6,23) -43.9073 calculate D2E/DX2 analytically ! ! D73 D(3,2,10,15) 0.013 calculate D2E/DX2 analytically ! ! D74 D(3,2,10,16) 121.9964 calculate D2E/DX2 analytically ! ! D75 D(6,2,10,15) 112.604 calculate D2E/DX2 analytically ! ! D76 D(6,2,10,16) -125.4126 calculate D2E/DX2 analytically ! ! D77 D(12,2,10,15) 92.1109 calculate D2E/DX2 analytically ! ! D78 D(12,2,10,16) -145.9057 calculate D2E/DX2 analytically ! ! D79 D(17,2,10,15) 154.4605 calculate D2E/DX2 analytically ! ! D80 D(17,2,10,16) -83.5562 calculate D2E/DX2 analytically ! ! D81 D(3,2,12,13) 0.0275 calculate D2E/DX2 analytically ! ! D82 D(3,2,12,18) 134.7929 calculate D2E/DX2 analytically ! ! D83 D(3,2,12,23) -112.1155 calculate D2E/DX2 analytically ! ! D84 D(4,2,12,13) -135.532 calculate D2E/DX2 analytically ! ! D85 D(4,2,12,18) -0.7666 calculate D2E/DX2 analytically ! ! D86 D(4,2,12,23) 112.325 calculate D2E/DX2 analytically ! ! D87 D(10,2,12,13) -88.9061 calculate D2E/DX2 analytically ! ! D88 D(10,2,12,18) 45.8593 calculate D2E/DX2 analytically ! ! D89 D(10,2,12,23) 158.9509 calculate D2E/DX2 analytically ! ! D90 D(17,2,12,13) -151.0083 calculate D2E/DX2 analytically ! ! D91 D(17,2,12,18) -16.2429 calculate D2E/DX2 analytically ! ! D92 D(17,2,12,23) 96.8487 calculate D2E/DX2 analytically ! ! D93 D(2,3,7,1) -4.029 calculate D2E/DX2 analytically ! ! D94 D(2,3,7,8) 177.1263 calculate D2E/DX2 analytically ! ! D95 D(2,3,7,22) -89.015 calculate D2E/DX2 analytically ! ! D96 D(5,3,7,1) -159.1997 calculate D2E/DX2 analytically ! ! D97 D(5,3,7,8) 21.9556 calculate D2E/DX2 analytically ! ! D98 D(5,3,7,22) 115.8143 calculate D2E/DX2 analytically ! ! D99 D(15,3,7,1) 99.8245 calculate D2E/DX2 analytically ! ! D100 D(15,3,7,8) -79.0202 calculate D2E/DX2 analytically ! ! D101 D(15,3,7,22) 14.8385 calculate D2E/DX2 analytically ! ! D102 D(20,3,7,1) 128.8522 calculate D2E/DX2 analytically ! ! D103 D(20,3,7,8) -49.9925 calculate D2E/DX2 analytically ! ! D104 D(20,3,7,22) 43.8662 calculate D2E/DX2 analytically ! ! D105 D(2,3,13,12) 0.0275 calculate D2E/DX2 analytically ! ! D106 D(2,3,13,19) -134.6585 calculate D2E/DX2 analytically ! ! D107 D(2,3,13,22) 112.1758 calculate D2E/DX2 analytically ! ! D108 D(5,3,13,12) 135.5912 calculate D2E/DX2 analytically ! ! D109 D(5,3,13,19) 0.9051 calculate D2E/DX2 analytically ! ! D110 D(5,3,13,22) -112.2606 calculate D2E/DX2 analytically ! ! D111 D(15,3,13,12) 88.9331 calculate D2E/DX2 analytically ! ! D112 D(15,3,13,19) -45.7529 calculate D2E/DX2 analytically ! ! D113 D(15,3,13,22) -158.9186 calculate D2E/DX2 analytically ! ! D114 D(20,3,13,12) 151.0339 calculate D2E/DX2 analytically ! ! D115 D(20,3,13,19) 16.3479 calculate D2E/DX2 analytically ! ! D116 D(20,3,13,22) -96.8178 calculate D2E/DX2 analytically ! ! D117 D(2,3,15,10) 0.013 calculate D2E/DX2 analytically ! ! D118 D(2,3,15,21) -121.9693 calculate D2E/DX2 analytically ! ! D119 D(7,3,15,10) -112.5624 calculate D2E/DX2 analytically ! ! D120 D(7,3,15,21) 125.4553 calculate D2E/DX2 analytically ! ! D121 D(13,3,15,10) -92.1095 calculate D2E/DX2 analytically ! ! D122 D(13,3,15,21) 145.9082 calculate D2E/DX2 analytically ! ! D123 D(20,3,15,10) -154.4585 calculate D2E/DX2 analytically ! ! D124 D(20,3,15,21) 83.5592 calculate D2E/DX2 analytically ! ! D125 D(2,4,10,11) -61.1983 calculate D2E/DX2 analytically ! ! D126 D(3,5,14,15) -108.9836 calculate D2E/DX2 analytically ! ! D127 D(1,6,11,4) 123.1851 calculate D2E/DX2 analytically ! ! D128 D(1,6,11,10) 80.3604 calculate D2E/DX2 analytically ! ! D129 D(1,6,11,17) -154.7296 calculate D2E/DX2 analytically ! ! D130 D(9,6,11,4) -103.2246 calculate D2E/DX2 analytically ! ! D131 D(9,6,11,10) -146.0493 calculate D2E/DX2 analytically ! ! D132 D(9,6,11,17) -21.1393 calculate D2E/DX2 analytically ! ! D133 D(23,6,11,4) 179.6434 calculate D2E/DX2 analytically ! ! D134 D(23,6,11,10) 136.8187 calculate D2E/DX2 analytically ! ! D135 D(23,6,11,17) -98.2713 calculate D2E/DX2 analytically ! ! D136 D(1,6,12,13) 34.6667 calculate D2E/DX2 analytically ! ! D137 D(1,6,12,18) -124.0552 calculate D2E/DX2 analytically ! ! D138 D(9,6,12,13) 157.4289 calculate D2E/DX2 analytically ! ! D139 D(9,6,12,18) -1.2929 calculate D2E/DX2 analytically ! ! D140 D(1,7,13,12) -34.6194 calculate D2E/DX2 analytically ! ! D141 D(1,7,13,19) 124.0905 calculate D2E/DX2 analytically ! ! D142 D(8,7,13,12) -157.3857 calculate D2E/DX2 analytically ! ! D143 D(8,7,13,19) 1.3243 calculate D2E/DX2 analytically ! ! D144 D(1,7,14,5) -123.1739 calculate D2E/DX2 analytically ! ! D145 D(1,7,14,15) -80.3092 calculate D2E/DX2 analytically ! ! D146 D(1,7,14,20) 154.7684 calculate D2E/DX2 analytically ! ! D147 D(8,7,14,5) 103.2318 calculate D2E/DX2 analytically ! ! D148 D(8,7,14,15) 146.0965 calculate D2E/DX2 analytically ! ! D149 D(8,7,14,20) 21.1741 calculate D2E/DX2 analytically ! ! D150 D(22,7,14,5) -179.6989 calculate D2E/DX2 analytically ! ! D151 D(22,7,14,15) -136.8342 calculate D2E/DX2 analytically ! ! D152 D(22,7,14,20) 98.2434 calculate D2E/DX2 analytically ! ! D153 D(15,10,11,6) -60.5186 calculate D2E/DX2 analytically ! ! D154 D(15,10,11,12) 34.9305 calculate D2E/DX2 analytically ! ! D155 D(15,10,11,17) -169.4324 calculate D2E/DX2 analytically ! ! D156 D(16,10,11,6) 105.1965 calculate D2E/DX2 analytically ! ! D157 D(16,10,11,12) -159.3544 calculate D2E/DX2 analytically ! ! D158 D(16,10,11,17) -3.7173 calculate D2E/DX2 analytically ! ! D159 D(2,10,15,3) -0.0066 calculate D2E/DX2 analytically ! ! D160 D(2,10,15,5) 18.0801 calculate D2E/DX2 analytically ! ! D161 D(2,10,15,14) -49.7676 calculate D2E/DX2 analytically ! ! D162 D(2,10,15,21) 116.0531 calculate D2E/DX2 analytically ! ! D163 D(4,10,15,3) -18.1047 calculate D2E/DX2 analytically ! ! D164 D(4,10,15,5) -0.018 calculate D2E/DX2 analytically ! ! D165 D(4,10,15,14) -67.8657 calculate D2E/DX2 analytically ! ! D166 D(4,10,15,21) 97.955 calculate D2E/DX2 analytically ! ! D167 D(11,10,15,3) 49.7529 calculate D2E/DX2 analytically ! ! D168 D(11,10,15,5) 67.8396 calculate D2E/DX2 analytically ! ! D169 D(11,10,15,14) -0.0081 calculate D2E/DX2 analytically ! ! D170 D(11,10,15,21) 165.8126 calculate D2E/DX2 analytically ! ! D171 D(16,10,15,3) -116.0642 calculate D2E/DX2 analytically ! ! D172 D(16,10,15,5) -97.9775 calculate D2E/DX2 analytically ! ! D173 D(16,10,15,14) -165.8252 calculate D2E/DX2 analytically ! ! D174 D(16,10,15,21) -0.0045 calculate D2E/DX2 analytically ! ! D175 D(4,11,12,13) 72.9737 calculate D2E/DX2 analytically ! ! D176 D(4,11,12,18) -168.5291 calculate D2E/DX2 analytically ! ! D177 D(4,11,12,23) -53.3723 calculate D2E/DX2 analytically ! ! D178 D(10,11,12,13) -32.8311 calculate D2E/DX2 analytically ! ! D179 D(10,11,12,18) 85.6661 calculate D2E/DX2 analytically ! ! D180 D(10,11,12,23) -159.1771 calculate D2E/DX2 analytically ! ! D181 D(17,11,12,13) 170.5707 calculate D2E/DX2 analytically ! ! D182 D(17,11,12,18) -70.9321 calculate D2E/DX2 analytically ! ! D183 D(17,11,12,23) 44.2247 calculate D2E/DX2 analytically ! ! D184 D(2,12,13,3) -0.013 calculate D2E/DX2 analytically ! ! D185 D(2,12,13,7) -28.1418 calculate D2E/DX2 analytically ! ! D186 D(2,12,13,14) 45.0792 calculate D2E/DX2 analytically ! ! D187 D(2,12,13,19) 162.0747 calculate D2E/DX2 analytically ! ! D188 D(2,12,13,22) -81.128 calculate D2E/DX2 analytically ! ! D189 D(6,12,13,3) 28.111 calculate D2E/DX2 analytically ! ! D190 D(6,12,13,7) -0.0178 calculate D2E/DX2 analytically ! ! D191 D(6,12,13,14) 73.2031 calculate D2E/DX2 analytically ! ! D192 D(6,12,13,19) -169.8014 calculate D2E/DX2 analytically ! ! D193 D(6,12,13,22) -53.0041 calculate D2E/DX2 analytically ! ! D194 D(11,12,13,3) -45.1204 calculate D2E/DX2 analytically ! ! D195 D(11,12,13,7) -73.2492 calculate D2E/DX2 analytically ! ! D196 D(11,12,13,14) -0.0282 calculate D2E/DX2 analytically ! ! D197 D(11,12,13,19) 116.9673 calculate D2E/DX2 analytically ! ! D198 D(11,12,13,22) -126.2354 calculate D2E/DX2 analytically ! ! D199 D(18,12,13,3) -162.12 calculate D2E/DX2 analytically ! ! D200 D(18,12,13,7) 169.7512 calculate D2E/DX2 analytically ! ! D201 D(18,12,13,14) -117.0279 calculate D2E/DX2 analytically ! ! D202 D(18,12,13,19) -0.0324 calculate D2E/DX2 analytically ! ! D203 D(18,12,13,22) 116.7649 calculate D2E/DX2 analytically ! ! D204 D(23,12,13,3) 81.0848 calculate D2E/DX2 analytically ! ! D205 D(23,12,13,7) 52.956 calculate D2E/DX2 analytically ! ! D206 D(23,12,13,14) 126.177 calculate D2E/DX2 analytically ! ! D207 D(23,12,13,19) -116.8275 calculate D2E/DX2 analytically ! ! D208 D(23,12,13,22) -0.0302 calculate D2E/DX2 analytically ! ! D209 D(2,12,23,1) 35.343 calculate D2E/DX2 analytically ! ! D210 D(2,12,23,9) -19.2609 calculate D2E/DX2 analytically ! ! D211 D(11,12,23,1) 77.2013 calculate D2E/DX2 analytically ! ! D212 D(11,12,23,9) 22.5973 calculate D2E/DX2 analytically ! ! D213 D(13,12,23,1) -49.6478 calculate D2E/DX2 analytically ! ! D214 D(13,12,23,9) -104.2517 calculate D2E/DX2 analytically ! ! D215 D(18,12,23,1) -167.8083 calculate D2E/DX2 analytically ! ! D216 D(18,12,23,9) 137.5878 calculate D2E/DX2 analytically ! ! D217 D(12,13,14,5) -72.9417 calculate D2E/DX2 analytically ! ! D218 D(12,13,14,15) 32.8731 calculate D2E/DX2 analytically ! ! D219 D(12,13,14,20) -170.5309 calculate D2E/DX2 analytically ! ! D220 D(19,13,14,5) 168.5634 calculate D2E/DX2 analytically ! ! D221 D(19,13,14,15) -85.6218 calculate D2E/DX2 analytically ! ! D222 D(19,13,14,20) 70.9742 calculate D2E/DX2 analytically ! ! D223 D(22,13,14,5) 53.408 calculate D2E/DX2 analytically ! ! D224 D(22,13,14,15) 159.2228 calculate D2E/DX2 analytically ! ! D225 D(22,13,14,20) -44.1811 calculate D2E/DX2 analytically ! ! D226 D(3,13,22,1) -35.3529 calculate D2E/DX2 analytically ! ! D227 D(3,13,22,8) 19.1903 calculate D2E/DX2 analytically ! ! D228 D(12,13,22,1) 49.615 calculate D2E/DX2 analytically ! ! D229 D(12,13,22,8) 104.1582 calculate D2E/DX2 analytically ! ! D230 D(14,13,22,1) -77.2364 calculate D2E/DX2 analytically ! ! D231 D(14,13,22,8) -22.6932 calculate D2E/DX2 analytically ! ! D232 D(19,13,22,1) 167.777 calculate D2E/DX2 analytically ! ! D233 D(19,13,22,8) -137.6798 calculate D2E/DX2 analytically ! ! D234 D(7,14,15,10) 60.495 calculate D2E/DX2 analytically ! ! D235 D(7,14,15,21) -105.2235 calculate D2E/DX2 analytically ! ! D236 D(13,14,15,10) -34.9336 calculate D2E/DX2 analytically ! ! D237 D(13,14,15,21) 159.3479 calculate D2E/DX2 analytically ! ! D238 D(20,14,15,10) 169.4307 calculate D2E/DX2 analytically ! ! D239 D(20,14,15,21) 3.7122 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.967120 0.000490 0.392653 2 6 0 0.386055 -0.686672 -1.142305 3 6 0 0.385751 0.686454 -1.142584 4 1 0 0.076362 -1.320758 -1.937714 5 1 0 0.075829 1.320150 -1.938158 6 6 0 1.438120 -1.144216 -0.205061 7 6 0 1.437452 1.144792 -0.205249 8 8 0 1.816265 2.239517 0.072087 9 8 0 1.817619 -2.238694 0.072386 10 6 0 -2.297500 -0.699782 -0.654080 11 6 0 -1.371823 -1.363084 0.107594 12 6 0 -0.940535 -0.779045 1.441654 13 6 0 -0.941679 0.779785 1.441257 14 6 0 -1.373162 1.362513 0.106702 15 6 0 -2.298155 0.697810 -0.654624 16 1 0 -2.851781 -1.226767 -1.406880 17 1 0 -1.241670 -2.423071 -0.006075 18 1 0 -1.668482 -1.124015 2.168163 19 1 0 -1.670547 1.124053 2.167184 20 1 0 -1.243920 2.422523 -0.007754 21 1 0 -2.852863 1.223710 -1.407868 22 1 0 0.010004 1.179028 1.756086 23 1 0 0.011898 -1.176673 1.756183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.308258 0.000000 3 C 2.308295 1.373126 0.000000 4 H 3.278913 1.063320 2.181021 0.000000 5 H 3.278897 2.181045 1.063278 2.640908 0.000000 6 C 1.395512 1.481423 2.310364 2.210800 3.306442 7 C 1.395515 2.310361 1.481467 3.306499 2.210824 8 O 2.266884 3.476037 2.435939 4.443211 2.813439 9 O 2.266907 2.435903 3.476045 2.813376 4.443140 10 C 4.446686 2.727637 3.059432 2.769214 3.370708 11 C 3.617891 2.260512 2.975335 2.506455 3.671586 12 C 3.187873 2.906066 3.253461 3.570387 4.106427 13 C 3.188727 3.253946 2.906375 4.106840 3.570401 14 C 3.618613 2.975571 2.260873 3.671607 2.506556 15 C 4.446978 3.059347 2.727927 3.370351 2.769579 16 H 5.288316 3.293218 3.769865 2.977355 3.916624 17 H 4.040911 2.637345 3.689078 2.585253 4.413666 18 H 4.199351 3.920662 4.296361 4.465581 5.087085 19 H 4.200473 4.296633 3.921023 5.087139 4.465660 20 H 4.041948 3.689325 2.637727 4.413620 2.585232 21 H 5.288703 3.769705 3.293576 3.916046 2.977876 22 H 2.660490 3.467408 2.964136 4.460660 3.697524 23 H 2.658537 2.963330 3.466101 3.697268 4.459413 6 7 8 9 10 6 C 0.000000 7 C 2.289008 0.000000 8 O 3.416058 1.191150 0.000000 9 O 1.191167 3.416078 4.478211 0.000000 10 C 3.788667 4.189722 5.107823 4.453112 0.000000 11 C 2.835743 3.778801 4.810811 3.307639 1.370035 12 C 2.915994 3.473940 4.311308 3.407768 2.497947 13 C 3.474994 2.916244 3.407594 4.312627 2.901346 14 C 3.779443 2.836242 3.307987 4.811544 2.384586 15 C 4.189859 3.788996 4.453473 5.107954 1.397592 16 H 4.455831 5.046358 5.999427 5.001552 1.073149 17 H 2.975960 4.466208 5.576451 3.065844 2.122360 18 H 3.909421 4.519668 5.277342 4.217546 2.922446 19 H 4.520664 3.910055 4.218003 5.278593 3.417451 20 H 4.466978 2.976803 3.066692 5.577310 3.358058 21 H 5.046420 4.456380 5.002288 5.999400 2.139263 22 H 3.359029 2.426029 2.687577 4.217006 3.829282 23 H 2.425209 3.356876 4.214531 2.687692 3.371960 11 12 13 14 15 11 C 0.000000 12 C 1.518824 0.000000 13 C 2.560384 1.558830 0.000000 14 C 2.725597 2.560378 1.518811 0.000000 15 C 2.384607 2.901485 2.497892 1.370058 0.000000 16 H 2.121907 3.459402 3.973239 3.343892 2.139249 17 H 1.073980 2.211204 3.527471 3.789545 3.358076 18 H 2.095496 1.084770 2.163583 3.243402 3.418137 19 H 3.242992 2.163583 1.084776 2.095444 2.922016 20 H 3.789523 3.527444 2.211237 1.073976 2.122378 21 H 3.343891 3.973387 3.459365 2.121957 1.073149 22 H 3.330061 2.199191 1.078987 2.160389 3.372046 23 H 2.160389 1.078965 2.199140 3.329661 3.829102 16 17 18 19 20 16 H 0.000000 17 H 2.446601 0.000000 18 H 3.767186 2.568468 0.000000 19 H 4.437973 4.181995 2.248069 0.000000 20 H 4.226120 4.845595 4.182439 2.568733 0.000000 21 H 2.450477 4.226107 4.438758 3.766802 2.446665 22 H 4.897144 4.200835 2.879432 1.730975 2.495944 23 H 4.267099 2.496096 1.730947 2.879737 4.200329 21 22 23 21 H 0.000000 22 H 4.267155 0.000000 23 H 4.896929 2.355702 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.967120 0.000490 0.392653 2 6 0 0.386055 -0.686672 -1.142305 3 6 0 0.385751 0.686454 -1.142584 4 1 0 0.076362 -1.320758 -1.937714 5 1 0 0.075829 1.320150 -1.938158 6 6 0 1.438120 -1.144216 -0.205061 7 6 0 1.437452 1.144792 -0.205249 8 8 0 1.816265 2.239517 0.072087 9 8 0 1.817619 -2.238694 0.072386 10 6 0 -2.297500 -0.699782 -0.654080 11 6 0 -1.371823 -1.363084 0.107594 12 6 0 -0.940535 -0.779045 1.441654 13 6 0 -0.941679 0.779785 1.441257 14 6 0 -1.373162 1.362513 0.106702 15 6 0 -2.298155 0.697810 -0.654624 16 1 0 -2.851781 -1.226767 -1.406880 17 1 0 -1.241670 -2.423071 -0.006075 18 1 0 -1.668482 -1.124015 2.168163 19 1 0 -1.670547 1.124053 2.167184 20 1 0 -1.243920 2.422523 -0.007754 21 1 0 -2.852863 1.223710 -1.407868 22 1 0 0.010004 1.179028 1.756086 23 1 0 0.011898 -1.176673 1.756183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022810 0.9009561 0.6866281 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3016129124 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mf2310\3rdYearCompLab\endo_ts4.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.603591237 A.U. after 1 cycles Convg = 0.9065D-09 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.64D-10 2.77D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.50D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.73D-13 2.60D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.32D-14 5.29D-08. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-01 7.22D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.42D-02 3.39D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.17D-04 2.31D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.65D-06 2.59D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.44D-08 2.10D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.27D-10 2.11D-06. 62 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 7.16D-13 1.29D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.63D-15 7.28D-09. Inverted reduced A of dimension 470 with in-core refinement. Isotropic polarizability for W= 0.000000 96.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52372 -20.47533 -20.47483 -11.35484 -11.35392 Alpha occ. eigenvalues -- -11.22300 -11.22231 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19401 -11.19366 -1.50657 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17841 -1.11761 -1.04655 -1.04307 Alpha occ. eigenvalues -- -0.94135 -0.87697 -0.84842 -0.83772 -0.79471 Alpha occ. eigenvalues -- -0.73201 -0.70684 -0.69605 -0.69207 -0.65794 Alpha occ. eigenvalues -- -0.63646 -0.63097 -0.61806 -0.61488 -0.60936 Alpha occ. eigenvalues -- -0.57840 -0.57401 -0.57260 -0.51824 -0.51784 Alpha occ. eigenvalues -- -0.49786 -0.48472 -0.47218 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35525 -0.32324 Alpha virt. eigenvalues -- 0.05807 0.09590 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27486 0.28345 0.28734 0.30202 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33926 0.35535 0.36078 0.38316 Alpha virt. eigenvalues -- 0.38936 0.40578 0.41115 0.42105 0.44816 Alpha virt. eigenvalues -- 0.47682 0.49055 0.56540 0.57761 0.64788 Alpha virt. eigenvalues -- 0.67556 0.68333 0.72614 0.83614 0.88139 Alpha virt. eigenvalues -- 0.89027 0.90478 0.93509 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98420 1.00145 1.01705 1.03182 1.03627 Alpha virt. eigenvalues -- 1.07182 1.07856 1.07984 1.10520 1.11756 Alpha virt. eigenvalues -- 1.13164 1.16327 1.18562 1.21673 1.23286 Alpha virt. eigenvalues -- 1.26238 1.26630 1.29436 1.29753 1.30151 Alpha virt. eigenvalues -- 1.32037 1.33760 1.34172 1.35385 1.38444 Alpha virt. eigenvalues -- 1.40047 1.42168 1.43182 1.50879 1.54295 Alpha virt. eigenvalues -- 1.60818 1.64332 1.70221 1.76961 1.77257 Alpha virt. eigenvalues -- 1.82425 1.88870 1.90564 1.93179 1.93626 Alpha virt. eigenvalues -- 1.96266 1.96587 2.00682 2.02866 2.09146 Alpha virt. eigenvalues -- 2.14260 2.16492 2.32310 2.43099 2.51572 Alpha virt. eigenvalues -- 2.64012 3.29749 3.57302 3.74203 3.96341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.640043 -0.104348 -0.104359 0.001394 0.001394 0.185055 2 C -0.104348 5.966840 0.187409 0.395173 -0.024586 0.145176 3 C -0.104359 0.187409 5.966615 -0.024587 0.395176 -0.075604 4 H 0.001394 0.395173 -0.024587 0.378461 -0.000122 -0.025841 5 H 0.001394 -0.024586 0.395176 -0.000122 0.378436 0.002257 6 C 0.185055 0.145176 -0.075604 -0.025841 0.002257 4.406723 7 C 0.185097 -0.075641 0.145271 0.002258 -0.025838 -0.082162 8 O -0.045018 0.003662 -0.082092 -0.000003 -0.000912 -0.001272 9 O -0.045015 -0.082103 0.003663 -0.000911 -0.000003 0.565256 10 C -0.000014 -0.026800 -0.030587 -0.005093 -0.000015 0.000026 11 C -0.000444 0.046092 -0.019640 -0.009599 0.000603 -0.005702 12 C 0.000845 -0.015602 -0.002610 0.000206 0.000012 -0.018080 13 C 0.000845 -0.002602 -0.015570 0.000012 0.000205 0.002131 14 C -0.000441 -0.019617 0.046109 0.000603 -0.009584 0.001197 15 C -0.000014 -0.030590 -0.026766 -0.000014 -0.005086 0.000286 16 H 0.000000 0.000893 -0.000005 0.000138 0.000000 -0.000020 17 H 0.000022 -0.009923 0.000446 0.000215 -0.000007 0.000763 18 H 0.000026 0.001203 -0.000019 0.000001 0.000001 0.000034 19 H 0.000026 -0.000019 0.001202 0.000001 0.000001 0.000004 20 H 0.000022 0.000445 -0.009907 -0.000007 0.000216 -0.000021 21 H 0.000000 -0.000005 0.000893 0.000000 0.000138 0.000002 22 H 0.000578 0.000569 -0.004769 -0.000008 0.000034 -0.000183 23 H 0.000598 -0.004782 0.000573 0.000034 -0.000008 0.002823 7 8 9 10 11 12 1 O 0.185097 -0.045018 -0.045015 -0.000014 -0.000444 0.000845 2 C -0.075641 0.003662 -0.082103 -0.026800 0.046092 -0.015602 3 C 0.145271 -0.082092 0.003663 -0.030587 -0.019640 -0.002610 4 H 0.002258 -0.000003 -0.000911 -0.005093 -0.009599 0.000206 5 H -0.025838 -0.000912 -0.000003 -0.000015 0.000603 0.000012 6 C -0.082162 -0.001272 0.565256 0.000026 -0.005702 -0.018080 7 C 4.406601 0.565231 -0.001273 0.000285 0.001199 0.002129 8 O 0.565231 8.142166 -0.000001 0.000002 0.000001 0.000035 9 O -0.001273 -0.000001 8.142137 0.000031 -0.000238 -0.002747 10 C 0.000285 0.000002 0.000031 5.267094 0.441518 -0.105595 11 C 0.001199 0.000001 -0.000238 0.441518 5.466349 0.263952 12 C 0.002129 0.000035 -0.002747 -0.105595 0.263952 5.494961 13 C -0.018083 -0.002750 0.000035 0.009932 -0.063634 0.219270 14 C -0.005677 -0.000236 0.000001 -0.103386 -0.041943 -0.063634 15 C 0.000027 0.000031 0.000002 0.421995 -0.103375 0.009934 16 H 0.000002 0.000000 0.000000 0.404824 -0.036920 0.001921 17 H -0.000021 0.000000 0.001410 -0.036365 0.397114 -0.033035 18 H 0.000004 0.000000 -0.000020 -0.001967 -0.053572 0.396839 19 H 0.000034 -0.000020 0.000000 0.000168 0.003718 -0.043400 20 H 0.000760 0.001405 0.000000 0.003161 0.000028 0.002203 21 H -0.000020 0.000000 0.000000 -0.034949 0.002528 -0.000001 22 H 0.002838 0.003018 -0.000009 -0.000265 0.002907 -0.032869 23 H -0.000186 -0.000009 0.003002 0.003845 -0.042835 0.380057 13 14 15 16 17 18 1 O 0.000845 -0.000441 -0.000014 0.000000 0.000022 0.000026 2 C -0.002602 -0.019617 -0.030590 0.000893 -0.009923 0.001203 3 C -0.015570 0.046109 -0.026766 -0.000005 0.000446 -0.000019 4 H 0.000012 0.000603 -0.000014 0.000138 0.000215 0.000001 5 H 0.000205 -0.009584 -0.005086 0.000000 -0.000007 0.000001 6 C 0.002131 0.001197 0.000286 -0.000020 0.000763 0.000034 7 C -0.018083 -0.005677 0.000027 0.000002 -0.000021 0.000004 8 O -0.002750 -0.000236 0.000031 0.000000 0.000000 0.000000 9 O 0.000035 0.000001 0.000002 0.000000 0.001410 -0.000020 10 C 0.009932 -0.103386 0.421995 0.404824 -0.036365 -0.001967 11 C -0.063634 -0.041943 -0.103375 -0.036920 0.397114 -0.053572 12 C 0.219270 -0.063634 0.009934 0.001921 -0.033035 0.396839 13 C 5.494948 0.263958 -0.105622 -0.000001 0.002203 -0.043396 14 C 0.263958 5.466141 0.441544 0.002528 0.000028 0.003718 15 C -0.105622 0.441544 5.267097 -0.034946 0.003161 0.000166 16 H -0.000001 0.002528 -0.034946 0.422458 -0.002021 -0.000026 17 H 0.002203 0.000028 0.003161 -0.002021 0.415093 -0.000871 18 H -0.043396 0.003718 0.000166 -0.000026 -0.000871 0.472106 19 H 0.396848 -0.053591 -0.001975 -0.000006 -0.000021 -0.006037 20 H -0.033032 0.397127 -0.036373 -0.000032 0.000001 -0.000021 21 H 0.001921 -0.036911 0.404823 -0.001636 -0.000032 -0.000006 22 H 0.380060 -0.042826 0.003846 0.000001 -0.000038 0.001857 23 H -0.032879 0.002905 -0.000265 -0.000026 -0.000600 -0.025158 19 20 21 22 23 1 O 0.000026 0.000022 0.000000 0.000578 0.000598 2 C -0.000019 0.000445 -0.000005 0.000569 -0.004782 3 C 0.001202 -0.009907 0.000893 -0.004769 0.000573 4 H 0.000001 -0.000007 0.000000 -0.000008 0.000034 5 H 0.000001 0.000216 0.000138 0.000034 -0.000008 6 C 0.000004 -0.000021 0.000002 -0.000183 0.002823 7 C 0.000034 0.000760 -0.000020 0.002838 -0.000186 8 O -0.000020 0.001405 0.000000 0.003018 -0.000009 9 O 0.000000 0.000000 0.000000 -0.000009 0.003002 10 C 0.000168 0.003161 -0.034949 -0.000265 0.003845 11 C 0.003718 0.000028 0.002528 0.002907 -0.042835 12 C -0.043400 0.002203 -0.000001 -0.032869 0.380057 13 C 0.396848 -0.033032 0.001921 0.380060 -0.032879 14 C -0.053591 0.397127 -0.036911 -0.042826 0.002905 15 C -0.001975 -0.036373 0.404823 0.003846 -0.000265 16 H -0.000006 -0.000032 -0.001636 0.000001 -0.000026 17 H -0.000021 0.000001 -0.000032 -0.000038 -0.000600 18 H -0.006037 -0.000021 -0.000006 0.001857 -0.025158 19 H 0.472123 -0.000868 -0.000026 -0.025161 0.001860 20 H -0.000868 0.415103 -0.002021 -0.000603 -0.000038 21 H -0.000026 -0.002021 0.422452 -0.000026 0.000001 22 H -0.025161 -0.000603 -0.000026 0.457497 -0.004041 23 H 0.001860 -0.000038 0.000001 -0.004041 0.457499 Mulliken atomic charges: 1 1 O -0.716295 2 C -0.350844 3 C -0.350841 4 H 0.287686 5 H 0.287686 6 C 0.897152 7 C 0.897164 8 O -0.583235 9 O -0.583216 10 C -0.207843 11 C -0.248105 12 C -0.454792 13 C -0.454798 14 C -0.248014 15 C -0.207884 16 H 0.242875 17 H 0.262477 18 H 0.255138 19 H 0.255138 20 H 0.262452 21 H 0.242875 22 H 0.257594 23 H 0.257631 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.716295 2 C -0.063158 3 C -0.063155 6 C 0.897152 7 C 0.897164 8 O -0.583235 9 O -0.583216 10 C 0.035031 11 C 0.014372 12 C 0.057977 13 C 0.057934 14 C 0.014437 15 C 0.034991 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 O -0.869352 2 C -0.090105 3 C -0.090396 4 H 0.039245 5 H 0.039284 6 C 1.222236 7 C 1.222302 8 O -0.765561 9 O -0.765516 10 C -0.094166 11 C -0.059822 12 C 0.049057 13 C 0.049044 14 C -0.059525 15 C -0.094313 16 H 0.058602 17 H 0.038242 18 H 0.008272 19 H 0.008251 20 H 0.038191 21 H 0.058613 22 H 0.028695 23 H 0.028721 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.869352 2 C -0.050861 3 C -0.051111 4 H 0.000000 5 H 0.000000 6 C 1.222236 7 C 1.222302 8 O -0.765561 9 O -0.765516 10 C -0.035564 11 C -0.021580 12 C 0.086050 13 C 0.085990 14 C -0.021334 15 C -0.035700 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.4048 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5110 Y= -0.0016 Z= -2.2076 Tot= 5.9367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0073 YY= -84.6381 ZZ= -70.1072 XY= -0.0002 XZ= -2.0888 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7564 YY= -4.3873 ZZ= 10.1437 XY= -0.0002 XZ= -2.0888 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5741 YYY= -0.0233 ZZZ= 1.6714 XYY= -30.7236 XXY= 0.0197 XXZ= -14.3782 XZZ= -0.5384 YZZ= 0.0016 YYZ= -5.9668 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.4857 YYYY= -857.6140 ZZZZ= -408.7324 XXXY= 0.0285 XXXZ= 12.9091 YYYX= -0.0168 YYYZ= 0.0054 ZZZX= 7.5748 ZZZY= -0.0066 XXYY= -375.4040 XXZZ= -245.9152 YYZZ= -186.0735 XXYZ= 0.0127 YYXZ= 0.9468 ZZXY= -0.0008 N-N= 8.243016129124D+02 E-N=-3.065724431301D+03 KE= 6.044422906704D+02 Exact polarizability: 102.630 -0.003 111.378 5.201 -0.002 74.905 Approx polarizability: 99.858 -0.004 122.583 7.894 -0.005 70.675 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -647.5215 -1.6910 -1.0853 0.0003 0.0004 0.0008 Low frequencies --- 0.4671 42.4426 131.4365 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -647.5215 42.4426 131.4365 Red. masses -- 7.8756 4.4551 6.9187 Frc consts -- 1.9455 0.0047 0.0704 IR Inten -- 67.5133 0.5153 0.0051 Raman Activ -- 122.9802 0.4898 3.1646 Depolar (P) -- 0.5616 0.7500 0.7500 Depolar (U) -- 0.7193 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 2 6 0.29 0.11 -0.23 -0.02 0.02 -0.03 0.02 -0.15 0.04 3 6 0.29 -0.11 -0.23 0.02 0.02 0.03 -0.02 -0.15 -0.04 4 1 -0.21 -0.04 0.10 -0.05 0.07 -0.04 0.00 -0.20 0.08 5 1 -0.21 0.04 0.10 0.05 0.07 0.04 0.00 -0.20 -0.08 6 6 0.03 0.01 0.00 0.00 -0.05 -0.08 0.11 -0.06 -0.02 7 6 0.03 -0.01 0.00 0.00 -0.05 0.08 -0.11 -0.06 0.02 8 8 -0.02 0.00 0.00 -0.01 -0.07 0.18 -0.32 -0.01 0.11 9 8 -0.02 0.00 0.00 0.01 -0.07 -0.18 0.32 -0.01 -0.11 10 6 0.04 -0.10 0.04 0.05 -0.09 0.07 -0.10 0.14 0.04 11 6 -0.33 -0.09 0.17 0.11 0.04 0.11 -0.19 0.04 0.06 12 6 -0.01 0.00 0.00 0.11 0.19 0.05 -0.04 0.03 0.01 13 6 -0.01 0.00 0.00 -0.11 0.19 -0.05 0.04 0.03 -0.01 14 6 -0.33 0.09 0.17 -0.11 0.04 -0.11 0.19 0.04 -0.06 15 6 0.04 0.10 0.04 -0.05 -0.09 -0.07 0.10 0.14 -0.04 16 1 0.21 0.00 -0.15 0.07 -0.19 0.12 -0.18 0.18 0.07 17 1 -0.13 -0.06 0.07 0.17 0.04 0.20 -0.35 0.02 0.09 18 1 0.10 0.03 0.13 0.19 0.14 0.11 0.01 0.08 0.09 19 1 0.10 -0.03 0.13 -0.19 0.14 -0.11 -0.01 0.08 -0.09 20 1 -0.13 0.06 0.07 -0.17 0.04 -0.20 0.35 0.02 -0.09 21 1 0.21 0.00 -0.15 -0.07 -0.19 -0.12 0.18 0.18 -0.07 22 1 0.02 0.01 -0.10 -0.18 0.34 -0.03 0.03 -0.01 0.07 23 1 0.02 -0.01 -0.10 0.18 0.35 0.02 -0.03 -0.01 -0.07 4 5 6 A A A Frequencies -- 155.0720 192.6536 230.1247 Red. masses -- 8.9896 13.6432 5.5497 Frc consts -- 0.1274 0.2983 0.1732 IR Inten -- 6.3333 0.2307 0.8704 Raman Activ -- 1.5742 0.1595 2.2032 Depolar (P) -- 0.4319 0.7498 0.7500 Depolar (U) -- 0.6032 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.11 0.00 0.04 0.60 0.00 -0.50 0.00 0.05 0.00 2 6 -0.05 0.00 0.19 -0.02 0.00 0.10 0.04 0.12 -0.06 3 6 -0.05 0.00 0.19 -0.02 0.00 0.10 -0.04 0.12 0.06 4 1 -0.05 0.01 0.17 -0.09 0.00 0.13 -0.08 0.15 -0.02 5 1 -0.05 -0.02 0.17 -0.09 0.00 0.13 0.08 0.15 0.02 6 6 0.12 0.01 0.03 0.13 -0.01 -0.04 -0.04 0.07 -0.06 7 6 0.12 -0.01 0.03 0.13 0.01 -0.04 0.04 0.07 0.06 8 8 0.33 -0.02 -0.20 -0.15 0.04 0.23 0.10 0.05 0.06 9 8 0.33 0.02 -0.20 -0.15 -0.04 0.23 -0.10 0.05 -0.06 10 6 -0.12 0.00 -0.05 -0.07 0.00 -0.03 -0.10 -0.10 0.09 11 6 -0.18 0.00 0.02 -0.08 0.00 -0.01 -0.23 -0.13 0.19 12 6 -0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 -0.05 0.09 13 6 -0.23 0.00 0.03 -0.12 0.00 0.00 0.08 -0.05 -0.09 14 6 -0.18 0.00 0.02 -0.08 0.00 -0.01 0.23 -0.13 -0.19 15 6 -0.12 0.00 -0.05 -0.07 0.00 -0.03 0.10 -0.10 -0.09 16 1 -0.07 0.00 -0.08 -0.05 0.00 -0.04 -0.16 -0.12 0.15 17 1 -0.20 -0.01 0.04 -0.08 0.00 -0.01 -0.25 -0.14 0.22 18 1 -0.24 -0.01 0.02 -0.12 -0.01 0.00 -0.05 0.10 0.20 19 1 -0.24 0.01 0.02 -0.12 0.00 0.00 0.05 0.10 -0.20 20 1 -0.20 0.01 0.04 -0.08 0.00 0.00 0.25 -0.14 -0.22 21 1 -0.07 0.00 -0.08 -0.05 0.00 -0.04 0.16 -0.12 -0.15 22 1 -0.22 -0.02 0.04 -0.12 0.02 -0.01 0.09 -0.12 -0.04 23 1 -0.22 0.02 0.04 -0.12 -0.02 -0.01 -0.09 -0.13 0.04 7 8 9 A A A Frequencies -- 263.4012 265.2459 403.3056 Red. masses -- 1.9082 3.7312 3.4720 Frc consts -- 0.0780 0.1547 0.3327 IR Inten -- 0.0219 3.6701 5.7815 Raman Activ -- 0.7955 4.9173 12.1997 Depolar (P) -- 0.7499 0.7459 0.4464 Depolar (U) -- 0.8571 0.8545 0.6172 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.01 0.00 0.05 0.05 0.00 0.04 2 6 -0.01 0.00 0.02 0.03 0.00 0.01 -0.09 0.01 0.15 3 6 0.02 0.00 -0.02 0.03 0.00 0.02 -0.09 -0.01 0.15 4 1 0.00 0.00 0.01 0.05 0.00 0.00 -0.10 0.00 0.17 5 1 0.00 0.00 -0.01 0.05 0.00 0.01 -0.10 0.00 0.17 6 6 0.00 0.00 0.01 0.03 0.00 0.05 -0.03 0.00 0.06 7 6 0.00 0.00 0.00 0.03 0.00 0.05 -0.03 0.00 0.06 8 8 -0.02 0.00 0.05 0.05 -0.01 0.07 -0.06 0.04 -0.07 9 8 0.03 0.00 -0.04 0.05 0.02 0.08 -0.06 -0.04 -0.07 10 6 0.04 -0.04 -0.04 -0.21 0.00 0.08 0.08 0.00 -0.13 11 6 0.04 0.00 -0.01 -0.07 0.00 -0.09 -0.10 -0.02 0.04 12 6 -0.16 0.03 0.05 0.15 0.00 -0.16 0.15 0.01 -0.05 13 6 0.17 0.03 -0.06 0.13 0.00 -0.16 0.15 -0.01 -0.05 14 6 -0.05 0.00 0.00 -0.06 0.00 -0.09 -0.10 0.02 0.04 15 6 -0.05 -0.04 0.04 -0.20 0.01 0.07 0.08 0.00 -0.13 16 1 0.10 -0.04 -0.08 -0.39 0.00 0.21 0.21 -0.01 -0.22 17 1 0.10 0.01 0.00 -0.11 -0.01 -0.11 -0.16 -0.03 0.08 18 1 -0.40 0.23 -0.11 0.26 0.00 -0.04 0.32 0.01 0.13 19 1 0.42 0.23 0.11 0.21 -0.03 -0.06 0.32 -0.01 0.13 20 1 -0.11 0.01 -0.01 -0.10 0.01 -0.11 -0.16 0.03 0.08 21 1 -0.12 -0.04 0.09 -0.38 0.01 0.20 0.21 0.01 -0.22 22 1 0.31 -0.12 -0.30 0.14 0.02 -0.25 0.20 0.00 -0.25 23 1 -0.30 -0.13 0.29 0.18 0.00 -0.29 0.20 0.00 -0.25 10 11 12 A A A Frequencies -- 436.1692 483.7947 588.0873 Red. masses -- 8.3125 6.0036 4.1032 Frc consts -- 0.9317 0.8279 0.8361 IR Inten -- 11.0819 0.3518 0.2496 Raman Activ -- 1.5561 10.4188 5.7872 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.19 0.00 0.22 0.00 0.06 0.00 0.00 -0.03 0.00 2 6 0.18 0.03 0.07 -0.24 -0.04 0.27 0.02 0.03 -0.02 3 6 0.18 -0.03 0.07 0.24 -0.04 -0.27 -0.02 0.03 0.02 4 1 0.23 -0.01 0.08 -0.21 -0.19 0.38 -0.04 0.06 -0.02 5 1 0.23 0.01 0.07 0.21 -0.19 -0.38 0.04 0.06 0.02 6 6 0.07 -0.01 0.08 -0.13 0.07 0.14 0.02 -0.02 -0.01 7 6 0.07 0.01 0.08 0.13 0.07 -0.14 -0.02 -0.02 0.01 8 8 -0.22 0.20 -0.24 0.03 0.04 0.14 -0.02 -0.02 -0.03 9 8 -0.22 -0.20 -0.24 -0.03 0.04 -0.14 0.02 -0.02 0.03 10 6 -0.07 -0.01 0.10 -0.02 0.02 0.08 0.20 0.14 0.00 11 6 0.07 0.00 -0.06 0.05 0.00 0.02 0.02 0.03 0.15 12 6 -0.07 -0.01 -0.02 0.03 -0.11 0.04 0.03 -0.15 0.16 13 6 -0.07 0.01 -0.02 -0.03 -0.11 -0.04 -0.03 -0.15 -0.16 14 6 0.07 0.00 -0.06 -0.05 0.00 -0.02 -0.02 0.03 -0.15 15 6 -0.07 0.01 0.10 0.02 0.02 -0.08 -0.20 0.14 0.00 16 1 -0.20 0.01 0.18 -0.05 -0.03 0.13 0.47 0.06 -0.14 17 1 0.15 0.02 -0.12 -0.03 -0.01 -0.03 -0.03 0.05 -0.07 18 1 -0.17 0.01 -0.12 0.06 -0.12 0.06 0.09 -0.09 0.25 19 1 -0.17 -0.01 -0.12 -0.06 -0.12 -0.06 -0.09 -0.09 -0.25 20 1 0.15 -0.02 -0.12 0.03 -0.01 0.03 0.03 0.05 0.07 21 1 -0.20 -0.01 0.18 0.05 -0.03 -0.13 -0.47 0.06 0.14 22 1 -0.11 0.00 0.11 -0.06 -0.06 -0.03 -0.08 -0.09 -0.11 23 1 -0.11 0.00 0.11 0.06 -0.06 0.03 0.08 -0.09 0.11 13 14 15 A A A Frequencies -- 619.4115 635.2689 648.8521 Red. masses -- 3.0795 5.8160 4.5362 Frc consts -- 0.6961 1.3829 1.1252 IR Inten -- 0.5140 0.0776 11.1498 Raman Activ -- 3.9487 16.4142 1.2341 Depolar (P) -- 0.7500 0.2756 0.7500 Depolar (U) -- 0.8571 0.4321 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.06 0.00 -0.03 0.00 0.03 0.00 0.10 0.00 2 6 -0.05 0.07 -0.05 0.06 -0.02 -0.05 0.20 -0.12 0.01 3 6 0.05 0.07 0.05 0.06 0.02 -0.05 -0.20 -0.12 -0.01 4 1 -0.11 0.19 -0.13 0.12 0.00 -0.10 0.36 -0.28 0.08 5 1 0.11 0.19 0.13 0.12 0.00 -0.10 -0.36 -0.28 -0.08 6 6 -0.01 -0.05 -0.06 0.06 -0.05 -0.05 0.15 0.09 0.05 7 6 0.01 -0.05 0.06 0.06 0.05 -0.05 -0.15 0.09 -0.05 8 8 -0.06 0.01 -0.07 -0.01 0.07 0.01 0.12 -0.05 0.09 9 8 0.06 0.01 0.07 -0.01 -0.07 0.02 -0.12 -0.05 -0.09 10 6 -0.09 0.04 0.18 -0.15 0.03 -0.18 -0.03 0.06 0.12 11 6 0.12 0.04 -0.02 -0.03 0.30 0.02 0.08 0.04 0.00 12 6 0.00 -0.07 0.04 0.07 0.06 0.20 0.01 -0.05 0.03 13 6 0.00 -0.07 -0.04 0.07 -0.06 0.20 -0.01 -0.05 -0.03 14 6 -0.12 0.04 0.02 -0.03 -0.30 0.02 -0.08 0.04 0.00 15 6 0.09 0.04 -0.18 -0.15 -0.04 -0.18 0.03 0.06 -0.12 16 1 -0.28 -0.06 0.39 -0.08 -0.20 -0.06 -0.13 -0.01 0.25 17 1 0.02 0.03 -0.05 -0.10 0.28 0.14 -0.02 0.03 -0.03 18 1 -0.18 -0.04 -0.12 0.16 -0.12 0.22 -0.12 -0.02 -0.08 19 1 0.18 -0.04 0.12 0.16 0.12 0.22 0.12 -0.02 0.08 20 1 -0.02 0.03 0.05 -0.10 -0.28 0.14 0.02 0.03 0.03 21 1 0.28 -0.06 -0.39 -0.08 0.20 -0.06 0.13 -0.01 -0.25 22 1 0.07 -0.10 -0.22 0.11 0.02 -0.05 0.04 -0.07 -0.16 23 1 -0.07 -0.10 0.22 0.11 -0.02 -0.05 -0.04 -0.07 0.16 16 17 18 A A A Frequencies -- 685.7698 791.5284 810.4021 Red. masses -- 10.5912 8.3402 3.4255 Frc consts -- 2.9346 3.0786 1.3255 IR Inten -- 1.7413 20.7608 3.5194 Raman Activ -- 10.3075 0.4404 5.9701 Depolar (P) -- 0.1274 0.7500 0.3476 Depolar (U) -- 0.2260 0.8571 0.5159 Atom AN X Y Z X Y Z X Y Z 1 8 -0.21 0.00 -0.13 0.00 -0.03 0.00 -0.04 0.00 0.13 2 6 0.00 -0.05 0.05 0.12 0.35 0.15 -0.04 -0.03 0.02 3 6 0.00 0.05 0.05 -0.12 0.35 -0.15 -0.04 0.03 0.02 4 1 -0.20 0.21 -0.08 0.03 0.30 0.24 -0.06 -0.03 0.03 5 1 -0.20 -0.21 -0.08 -0.03 0.30 -0.24 -0.06 0.03 0.03 6 6 0.03 -0.36 -0.06 0.13 -0.04 0.28 0.20 0.05 -0.19 7 6 0.03 0.36 -0.06 -0.13 -0.04 -0.28 0.20 -0.05 -0.19 8 8 0.10 0.39 0.09 -0.08 -0.21 -0.01 -0.06 -0.02 0.04 9 8 0.10 -0.39 0.09 0.08 -0.21 0.01 -0.06 0.02 0.04 10 6 0.05 0.00 0.03 -0.04 -0.03 -0.01 0.05 0.02 -0.03 11 6 -0.02 -0.11 0.01 -0.04 0.00 0.00 -0.01 -0.06 0.02 12 6 -0.02 -0.02 -0.05 -0.01 0.00 -0.01 -0.03 0.01 0.00 13 6 -0.02 0.02 -0.05 0.01 0.00 0.01 -0.03 -0.01 0.00 14 6 -0.02 0.11 0.01 0.04 0.00 0.00 -0.01 0.06 0.02 15 6 0.05 0.00 0.03 0.04 -0.03 0.01 0.05 -0.02 -0.03 16 1 -0.03 0.06 0.04 -0.07 -0.01 -0.01 -0.30 0.00 0.25 17 1 -0.13 -0.13 0.05 0.11 0.03 -0.06 -0.37 -0.14 0.25 18 1 0.01 0.01 -0.01 0.07 -0.01 0.05 0.04 -0.05 0.04 19 1 0.01 -0.01 -0.01 -0.07 -0.01 -0.05 0.04 0.05 0.04 20 1 -0.13 0.13 0.05 -0.11 0.03 0.06 -0.37 0.14 0.25 21 1 -0.03 -0.06 0.04 0.06 -0.01 0.01 -0.30 0.00 0.25 22 1 0.00 -0.06 -0.04 -0.01 0.01 0.09 0.02 -0.09 -0.07 23 1 0.00 0.06 -0.04 0.01 0.01 -0.09 0.02 0.09 -0.07 19 20 21 A A A Frequencies -- 819.3745 847.7708 861.3069 Red. masses -- 1.4499 6.5404 3.5388 Frc consts -- 0.5735 2.7696 1.5468 IR Inten -- 131.1272 1.6510 12.2436 Raman Activ -- 7.8744 10.2416 16.5661 Depolar (P) -- 0.2207 0.7500 0.0223 Depolar (U) -- 0.3616 0.8571 0.0436 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 -0.02 2 6 0.02 -0.02 -0.03 -0.14 0.02 0.17 0.02 0.01 0.00 3 6 0.02 0.02 -0.03 0.14 0.02 -0.17 0.02 -0.01 0.00 4 1 0.29 0.01 -0.16 -0.33 0.03 0.25 -0.10 -0.03 0.09 5 1 0.29 -0.01 -0.16 0.33 0.03 -0.25 -0.10 0.03 0.09 6 6 -0.07 -0.01 0.06 0.33 0.03 -0.26 -0.03 0.00 0.02 7 6 -0.07 0.01 0.06 -0.33 0.03 0.26 -0.03 0.00 0.02 8 8 0.01 0.00 -0.02 0.07 -0.04 -0.07 0.01 0.00 -0.01 9 8 0.01 0.00 -0.02 -0.07 -0.04 0.07 0.01 0.00 -0.01 10 6 0.04 0.02 -0.05 -0.04 -0.04 -0.02 0.07 0.01 0.04 11 6 -0.01 -0.04 -0.01 -0.02 0.04 0.01 0.03 0.14 0.10 12 6 0.02 0.00 0.04 -0.04 -0.01 0.00 -0.05 0.21 -0.17 13 6 0.02 0.00 0.04 0.04 -0.01 0.00 -0.05 -0.21 -0.17 14 6 -0.01 0.04 -0.01 0.02 0.04 -0.01 0.03 -0.14 0.10 15 6 0.04 -0.02 -0.05 0.04 -0.04 0.02 0.07 -0.01 0.04 16 1 -0.31 -0.04 0.25 0.05 -0.01 -0.11 -0.05 -0.11 0.21 17 1 -0.37 -0.12 0.21 0.16 0.07 -0.04 -0.07 0.11 0.40 18 1 -0.04 0.01 -0.02 0.04 -0.01 0.08 -0.06 0.17 -0.20 19 1 -0.04 -0.01 -0.02 -0.04 -0.01 -0.08 -0.06 -0.17 -0.19 20 1 -0.37 0.12 0.21 -0.16 0.07 0.04 -0.07 -0.11 0.40 21 1 -0.31 0.04 0.25 -0.05 -0.01 0.11 -0.05 0.11 0.21 22 1 -0.02 0.05 0.10 0.00 -0.04 0.16 -0.08 -0.21 -0.09 23 1 -0.02 -0.05 0.10 0.00 -0.04 -0.16 -0.09 0.21 -0.09 22 23 24 A A A Frequencies -- 897.3057 926.2411 937.8695 Red. masses -- 1.1941 7.1362 1.7699 Frc consts -- 0.5665 3.6072 0.9173 IR Inten -- 4.4318 1.1638 0.9712 Raman Activ -- 10.1624 4.0386 16.0201 Depolar (P) -- 0.4462 0.5380 0.7500 Depolar (U) -- 0.6170 0.6996 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.00 0.28 0.00 0.27 0.00 0.01 0.00 2 6 0.01 0.02 0.02 -0.27 -0.03 -0.28 -0.05 0.02 0.01 3 6 0.01 -0.02 0.02 -0.27 0.03 -0.28 0.05 0.02 -0.01 4 1 -0.24 -0.02 0.16 -0.15 -0.14 -0.27 0.09 0.09 -0.10 5 1 -0.24 0.02 0.16 -0.15 0.14 -0.27 -0.09 0.09 0.10 6 6 0.01 0.00 -0.01 0.01 -0.06 0.06 0.05 0.01 0.00 7 6 0.01 0.00 -0.01 0.01 0.06 0.06 -0.05 0.01 0.00 8 8 0.00 0.00 0.00 0.05 0.09 0.03 0.01 -0.01 0.00 9 8 0.00 0.00 0.00 0.05 -0.09 0.03 -0.01 -0.01 0.00 10 6 0.00 -0.01 -0.02 0.00 0.01 0.02 0.08 0.05 -0.02 11 6 -0.01 0.02 0.00 -0.01 0.01 0.03 0.03 -0.12 -0.05 12 6 0.07 -0.02 0.00 0.03 0.01 -0.02 0.04 0.04 0.01 13 6 0.07 0.02 0.00 0.03 -0.01 -0.02 -0.04 0.04 -0.01 14 6 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.03 -0.12 0.05 15 6 0.00 0.01 -0.02 0.00 -0.01 0.02 -0.08 0.05 0.02 16 1 -0.05 -0.06 0.05 0.19 0.03 -0.13 -0.16 0.06 0.14 17 1 -0.04 0.02 0.00 -0.08 -0.01 0.07 -0.50 -0.21 0.20 18 1 -0.27 0.26 -0.21 -0.11 0.14 -0.10 -0.06 0.09 -0.07 19 1 -0.27 -0.26 -0.21 -0.11 -0.14 -0.10 0.06 0.09 0.07 20 1 -0.04 -0.02 0.00 -0.09 0.01 0.07 0.50 -0.21 -0.20 21 1 -0.05 0.06 0.05 0.19 -0.03 -0.13 0.16 0.06 -0.14 22 1 -0.15 0.34 0.28 -0.07 0.11 0.11 -0.01 0.09 -0.17 23 1 -0.15 -0.34 0.28 -0.07 -0.11 0.11 0.01 0.09 0.17 25 26 27 A A A Frequencies -- 952.8263 973.8494 1009.9130 Red. masses -- 2.3854 1.2461 7.6752 Frc consts -- 1.2760 0.6963 4.6122 IR Inten -- 3.4035 21.5824 101.6560 Raman Activ -- 1.4832 23.2728 0.1507 Depolar (P) -- 0.7500 0.5497 0.7500 Depolar (U) -- 0.8571 0.7095 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.55 0.00 2 6 0.01 0.01 0.01 0.00 -0.02 0.03 -0.14 -0.04 -0.14 3 6 -0.01 0.01 -0.01 0.00 0.02 0.03 0.14 -0.04 0.14 4 1 -0.07 -0.02 0.06 0.46 0.09 -0.26 -0.27 0.25 -0.33 5 1 0.07 -0.02 -0.06 0.46 -0.09 -0.26 0.27 0.25 0.33 6 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 -0.12 0.04 7 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.12 -0.04 8 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 10 6 0.10 -0.01 0.04 -0.03 0.02 0.04 -0.01 -0.01 0.01 11 6 0.00 0.07 0.09 -0.02 0.01 0.04 0.00 0.03 0.02 12 6 -0.03 -0.02 -0.19 0.02 0.00 -0.04 -0.01 -0.01 -0.01 13 6 0.03 -0.02 0.19 0.02 0.00 -0.04 0.01 -0.01 0.01 14 6 0.00 0.07 -0.09 -0.02 -0.01 0.04 0.00 0.03 -0.02 15 6 -0.10 -0.01 -0.04 -0.03 -0.02 0.04 0.01 -0.01 -0.01 16 1 0.12 -0.20 0.16 0.27 0.07 -0.21 0.09 -0.03 -0.05 17 1 -0.22 0.02 0.33 -0.09 0.00 0.07 0.05 0.04 -0.01 18 1 -0.08 -0.12 -0.28 -0.09 0.16 -0.06 0.01 -0.03 0.00 19 1 0.08 -0.12 0.28 -0.09 -0.16 -0.06 -0.01 -0.03 0.00 20 1 0.22 0.02 -0.33 -0.09 0.00 0.07 -0.05 0.04 0.01 21 1 -0.12 -0.20 -0.16 0.27 -0.07 -0.21 -0.09 -0.03 0.05 22 1 0.11 -0.21 0.18 -0.07 0.14 0.05 0.01 -0.02 0.03 23 1 -0.11 -0.21 -0.18 -0.07 -0.14 0.05 -0.01 -0.02 -0.03 28 29 30 A A A Frequencies -- 1066.0885 1067.3343 1097.1582 Red. masses -- 2.6866 1.7607 2.2152 Frc consts -- 1.7990 1.1818 1.5711 IR Inten -- 7.2037 4.7216 22.3234 Raman Activ -- 10.1450 14.9232 2.8540 Depolar (P) -- 0.2235 0.7500 0.7500 Depolar (U) -- 0.3653 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.04 0.00 2 6 0.02 -0.01 -0.01 -0.09 -0.03 -0.03 -0.05 -0.01 -0.01 3 6 0.02 0.01 -0.01 0.09 -0.03 0.03 0.05 -0.01 0.01 4 1 -0.09 -0.09 0.10 0.41 0.18 -0.41 0.14 0.10 -0.18 5 1 -0.09 0.09 0.10 -0.41 0.18 0.41 -0.14 0.10 0.18 6 6 -0.01 0.00 0.02 0.06 0.05 0.07 0.04 0.03 0.03 7 6 -0.01 0.00 0.02 -0.06 0.05 -0.07 -0.04 0.03 -0.03 8 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 0.08 0.12 0.08 -0.02 -0.04 -0.04 -0.02 0.05 0.15 11 6 -0.01 0.14 -0.01 0.00 0.07 0.02 -0.01 -0.11 0.02 12 6 -0.04 -0.16 -0.05 -0.04 -0.03 0.03 -0.02 0.04 -0.08 13 6 -0.04 0.16 -0.05 0.04 -0.02 -0.03 0.02 0.04 0.08 14 6 -0.01 -0.14 -0.01 0.00 0.07 -0.02 0.01 -0.11 -0.02 15 6 0.08 -0.12 0.08 0.02 -0.04 0.04 0.02 0.05 -0.15 16 1 0.11 0.13 0.07 -0.07 -0.07 0.03 0.46 0.12 -0.26 17 1 -0.43 0.10 -0.13 -0.04 0.05 0.13 0.18 -0.07 -0.19 18 1 0.03 -0.25 -0.02 0.09 -0.07 0.14 0.00 0.07 -0.06 19 1 0.03 0.25 -0.02 -0.09 -0.07 -0.14 0.00 0.07 0.05 20 1 -0.43 -0.10 -0.13 0.03 0.05 -0.13 -0.18 -0.06 0.19 21 1 0.11 -0.13 0.07 0.07 -0.07 -0.03 -0.46 0.12 0.26 22 1 0.00 0.20 -0.22 -0.01 -0.05 0.17 0.03 0.05 0.03 23 1 0.00 -0.20 -0.22 0.01 -0.05 -0.17 -0.03 0.05 -0.03 31 32 33 A A A Frequencies -- 1116.5021 1149.0997 1161.0157 Red. masses -- 1.4136 1.5523 2.1292 Frc consts -- 1.0382 1.2076 1.6910 IR Inten -- 2.4886 0.1796 27.6412 Raman Activ -- 2.0270 0.2558 0.7517 Depolar (P) -- 0.6954 0.7500 0.7499 Depolar (U) -- 0.8203 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.07 0.00 2 6 -0.03 0.02 0.01 -0.01 -0.02 -0.04 0.03 0.04 0.10 3 6 -0.02 -0.02 0.01 0.01 -0.02 0.04 -0.03 0.04 -0.10 4 1 0.14 0.22 -0.21 -0.23 0.00 0.03 0.57 -0.07 -0.03 5 1 0.14 -0.22 -0.21 0.23 0.00 -0.03 -0.57 -0.07 0.03 6 6 0.00 -0.01 -0.02 0.02 0.02 0.03 -0.08 -0.08 -0.10 7 6 0.00 0.01 -0.02 -0.02 0.02 -0.03 0.08 -0.08 0.10 8 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.05 -0.01 -0.04 0.09 0.04 0.00 0.03 0.02 0.03 11 6 -0.04 0.03 0.07 -0.01 -0.06 0.01 0.02 -0.02 -0.02 12 6 -0.02 -0.06 -0.03 -0.08 0.02 -0.02 -0.09 0.01 0.00 13 6 -0.02 0.06 -0.03 0.08 0.02 0.02 0.09 0.01 0.00 14 6 -0.04 -0.03 0.07 0.01 -0.06 0.00 -0.02 -0.02 0.02 15 6 0.05 0.01 -0.04 -0.09 0.04 0.00 -0.03 0.02 -0.03 16 1 -0.23 -0.14 0.27 -0.30 -0.03 0.34 -0.02 -0.03 0.11 17 1 0.39 0.11 -0.15 0.28 0.00 -0.20 0.00 -0.02 -0.04 18 1 0.01 0.01 0.03 0.12 -0.01 0.16 0.13 -0.05 0.18 19 1 0.01 -0.01 0.03 -0.12 -0.01 -0.16 -0.13 -0.05 -0.18 20 1 0.39 -0.11 -0.15 -0.28 0.00 0.20 0.00 -0.02 0.04 21 1 -0.23 0.14 0.27 0.30 -0.03 -0.34 0.02 -0.03 -0.11 22 1 -0.03 0.15 -0.11 0.00 0.07 0.21 -0.02 0.09 0.23 23 1 -0.03 -0.15 -0.11 0.00 0.07 -0.21 0.02 0.09 -0.23 34 35 36 A A A Frequencies -- 1166.1366 1182.1397 1189.0874 Red. masses -- 1.5244 1.5744 1.6791 Frc consts -- 1.2214 1.2963 1.3988 IR Inten -- 27.6644 15.3731 2.5764 Raman Activ -- 29.1353 1.6037 8.9113 Depolar (P) -- 0.2226 0.7500 0.4792 Depolar (U) -- 0.3642 0.8571 0.6479 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.00 0.04 0.00 -0.01 0.00 0.02 0.00 0.02 2 6 0.02 0.08 0.03 0.03 0.00 -0.04 0.02 0.03 0.01 3 6 0.02 -0.08 0.03 -0.03 0.00 0.04 0.02 -0.03 0.01 4 1 -0.20 0.54 -0.24 -0.28 -0.04 0.12 -0.14 0.24 -0.09 5 1 -0.20 -0.54 -0.24 0.28 -0.04 -0.12 -0.13 -0.24 -0.09 6 6 -0.04 -0.02 -0.04 0.00 0.01 0.02 -0.02 -0.01 -0.01 7 6 -0.04 0.02 -0.04 0.00 0.01 -0.02 -0.02 0.01 -0.01 8 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 9 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 10 6 0.02 0.04 0.03 -0.03 -0.01 0.05 -0.06 -0.10 -0.01 11 6 -0.02 0.01 -0.05 0.07 0.01 -0.07 0.07 0.00 0.02 12 6 0.01 0.05 0.03 -0.10 0.00 0.03 -0.01 -0.09 -0.03 13 6 0.01 -0.05 0.03 0.10 0.00 -0.03 -0.01 0.09 -0.03 14 6 -0.02 -0.01 -0.05 -0.07 0.01 0.07 0.07 0.00 0.02 15 6 0.02 -0.04 0.03 0.03 -0.02 -0.05 -0.06 0.10 -0.01 16 1 0.01 0.14 -0.03 0.19 0.02 -0.14 0.19 -0.33 -0.04 17 1 -0.16 0.01 -0.14 -0.34 -0.07 0.20 -0.14 -0.07 0.38 18 1 -0.02 0.02 -0.02 0.16 -0.09 0.23 -0.01 -0.24 -0.09 19 1 -0.02 -0.02 -0.02 -0.16 -0.09 -0.23 -0.01 0.24 -0.09 20 1 -0.16 -0.01 -0.14 0.34 -0.07 -0.20 -0.13 0.07 0.38 21 1 0.01 -0.14 -0.03 -0.20 0.02 0.14 0.19 0.33 -0.04 22 1 0.01 -0.10 0.08 -0.04 0.11 0.24 0.01 0.04 -0.04 23 1 0.01 0.10 0.08 0.04 0.11 -0.24 0.01 -0.04 -0.05 37 38 39 A A A Frequencies -- 1294.3379 1303.3034 1317.4755 Red. masses -- 1.2204 2.0955 1.5863 Frc consts -- 1.2046 2.0971 1.6223 IR Inten -- 1.1537 221.3314 114.7216 Raman Activ -- 9.8154 61.2421 10.8396 Depolar (P) -- 0.7500 0.2228 0.2191 Depolar (U) -- 0.8571 0.3644 0.3594 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.08 0.00 0.07 -0.05 0.00 -0.05 2 6 0.00 0.00 0.00 0.07 -0.05 0.02 -0.02 0.03 -0.03 3 6 0.00 0.00 0.00 0.07 0.05 0.02 -0.02 -0.03 -0.03 4 1 -0.01 0.02 -0.02 -0.04 -0.10 0.11 -0.15 0.21 -0.11 5 1 0.01 0.02 0.02 -0.04 0.10 0.11 -0.15 -0.21 -0.11 6 6 0.01 0.00 0.00 -0.12 -0.06 -0.10 0.08 0.05 0.09 7 6 -0.01 0.00 0.00 -0.12 0.06 -0.10 0.08 -0.05 0.09 8 8 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.01 -0.01 9 8 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.01 -0.01 10 6 0.03 -0.04 0.02 -0.03 0.05 -0.02 0.00 0.02 0.00 11 6 -0.05 0.04 -0.05 0.02 -0.02 0.03 0.02 0.00 -0.01 12 6 0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 13 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.01 14 6 0.05 0.04 0.05 0.02 0.02 0.03 0.02 0.00 -0.01 15 6 -0.03 -0.04 -0.02 -0.03 -0.05 -0.02 0.00 -0.02 0.00 16 1 0.17 -0.35 0.14 -0.17 0.41 -0.17 -0.15 0.34 -0.13 17 1 -0.29 0.06 -0.47 0.20 -0.03 0.32 0.16 -0.03 0.34 18 1 -0.01 0.09 0.02 0.02 0.05 0.05 0.04 -0.04 0.04 19 1 0.01 0.09 -0.02 0.02 -0.06 0.05 0.04 0.04 0.04 20 1 0.29 0.06 0.47 0.19 0.03 0.31 0.16 0.03 0.34 21 1 -0.17 -0.35 -0.14 -0.17 -0.41 -0.17 -0.15 -0.34 -0.13 22 1 -0.01 0.03 -0.03 -0.04 0.19 -0.14 -0.05 0.25 -0.17 23 1 0.01 0.03 0.03 -0.04 -0.19 -0.14 -0.05 -0.25 -0.17 40 41 42 A A A Frequencies -- 1380.0395 1407.6297 1419.9547 Red. masses -- 1.1121 1.8135 1.0864 Frc consts -- 1.2479 2.1171 1.2906 IR Inten -- 4.9927 21.8769 1.5976 Raman Activ -- 8.6032 31.5704 3.9262 Depolar (P) -- 0.5574 0.2893 0.7499 Depolar (U) -- 0.7158 0.4488 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 -0.02 0.03 0.02 0.00 0.00 -0.01 3 6 0.01 0.01 -0.01 -0.02 -0.03 0.02 0.00 0.00 0.01 4 1 -0.08 0.04 -0.01 0.17 -0.12 0.06 0.01 -0.04 0.02 5 1 -0.08 -0.04 -0.01 0.17 0.12 0.06 -0.01 -0.04 -0.02 6 6 -0.01 0.00 0.00 -0.02 -0.02 -0.04 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 -0.02 0.02 -0.04 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 -0.01 0.01 0.05 -0.07 0.06 0.00 0.00 0.01 11 6 0.04 -0.01 -0.02 -0.05 0.00 -0.09 0.03 0.00 -0.02 12 6 -0.04 0.01 0.01 0.01 0.09 0.06 0.05 0.01 0.00 13 6 -0.04 -0.01 0.01 0.01 -0.09 0.06 -0.05 0.01 0.00 14 6 0.04 0.01 -0.02 -0.05 0.00 -0.09 -0.03 0.00 0.02 15 6 0.00 0.01 0.01 0.05 0.07 0.06 0.00 0.00 -0.01 16 1 0.08 -0.17 0.06 0.07 -0.11 0.07 -0.02 0.04 0.00 17 1 -0.13 -0.03 -0.08 0.04 0.00 0.05 -0.01 -0.01 0.02 18 1 0.13 0.42 0.35 -0.04 -0.29 -0.16 0.06 0.42 0.20 19 1 0.13 -0.42 0.35 -0.04 0.28 -0.16 -0.06 0.42 -0.20 20 1 -0.13 0.03 -0.08 0.04 0.00 0.05 0.01 -0.01 -0.01 21 1 0.08 0.17 0.06 0.07 0.11 0.07 0.02 0.04 0.01 22 1 -0.07 0.23 -0.22 -0.10 0.43 -0.30 0.09 -0.48 0.19 23 1 -0.07 -0.23 -0.22 -0.09 -0.43 -0.29 -0.09 -0.48 -0.19 43 44 45 A A A Frequencies -- 1465.3276 1515.0348 1529.0250 Red. masses -- 1.5289 1.3793 1.4034 Frc consts -- 1.9342 1.8654 1.9331 IR Inten -- 4.8855 7.4923 1.1148 Raman Activ -- 1.6438 0.3274 0.3158 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.23 0.58 -0.28 0.00 -0.01 0.01 -0.01 0.00 0.00 5 1 0.23 0.58 0.28 0.00 -0.01 -0.01 0.01 0.00 0.00 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 -0.01 0.02 -0.01 0.06 0.00 11 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.06 -0.02 -0.09 12 6 0.00 0.00 0.00 0.01 0.09 0.08 0.02 0.00 0.04 13 6 0.00 0.00 0.00 -0.01 0.09 -0.08 -0.02 0.00 -0.04 14 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.06 -0.02 0.09 15 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 0.06 0.00 16 1 -0.02 0.03 0.00 -0.02 0.08 -0.02 0.23 -0.42 0.16 17 1 -0.01 0.00 0.02 -0.05 -0.02 -0.11 0.27 -0.03 0.38 18 1 0.01 0.02 0.02 -0.06 -0.46 -0.24 -0.03 -0.04 -0.03 19 1 -0.01 0.02 -0.02 0.06 -0.46 0.24 0.03 -0.04 0.02 20 1 0.01 0.00 -0.02 0.05 -0.02 0.11 -0.27 -0.03 -0.38 21 1 0.02 0.03 0.00 0.02 0.08 0.02 -0.23 -0.42 -0.16 22 1 0.01 -0.05 0.02 0.07 -0.36 0.23 -0.01 -0.06 0.02 23 1 -0.01 -0.05 -0.02 -0.07 -0.36 -0.23 0.01 -0.06 -0.02 46 47 48 A A A Frequencies -- 1545.5271 1600.9236 1655.5218 Red. masses -- 2.3409 1.7032 3.6755 Frc consts -- 3.2944 2.5719 5.9352 IR Inten -- 31.2946 4.0365 7.2436 Raman Activ -- 92.8152 5.2842 5.9677 Depolar (P) -- 0.2791 0.4934 0.7430 Depolar (U) -- 0.4364 0.6608 0.8525 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.19 0.00 -0.01 0.05 0.00 -0.01 0.21 -0.02 3 6 -0.05 -0.19 0.00 -0.01 -0.05 0.00 -0.01 -0.21 -0.02 4 1 0.30 -0.16 0.17 0.05 -0.02 0.04 0.13 -0.10 0.21 5 1 0.30 0.16 0.17 0.05 0.02 0.04 0.13 0.10 0.21 6 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 7 6 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 8 8 0.01 0.02 0.02 0.00 0.01 0.00 0.01 0.02 0.01 9 8 0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 10 6 0.03 -0.08 0.02 -0.02 -0.09 -0.03 -0.08 0.22 -0.05 11 6 0.00 0.06 -0.06 0.08 0.00 0.11 0.05 -0.09 0.05 12 6 -0.01 -0.07 0.00 -0.01 0.04 -0.01 -0.01 0.05 -0.02 13 6 -0.01 0.07 0.00 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 14 6 0.00 -0.06 -0.06 0.08 0.00 0.11 0.05 0.09 0.05 15 6 0.03 0.08 0.02 -0.02 0.09 -0.03 -0.08 -0.22 -0.05 16 1 -0.11 0.19 -0.06 -0.20 0.26 -0.17 0.19 -0.28 0.12 17 1 -0.02 0.03 0.22 -0.31 0.00 -0.42 0.07 -0.09 0.00 18 1 0.02 0.31 0.19 0.01 -0.13 -0.07 0.17 -0.23 0.05 19 1 0.02 -0.31 0.19 0.01 0.13 -0.07 0.17 0.23 0.05 20 1 -0.02 -0.03 0.22 -0.31 0.00 -0.42 0.07 0.09 0.00 21 1 -0.11 -0.19 -0.06 -0.20 -0.26 -0.16 0.19 0.28 0.12 22 1 0.07 -0.21 0.10 -0.06 0.15 -0.10 -0.15 0.22 0.10 23 1 0.07 0.21 0.10 -0.06 -0.15 -0.10 -0.14 -0.22 0.10 49 50 51 A A A Frequencies -- 1669.4541 1702.8960 1725.2318 Red. masses -- 1.1684 1.1368 2.6355 Frc consts -- 1.9187 1.9422 4.6218 IR Inten -- 17.5012 6.2596 14.1789 Raman Activ -- 14.0427 19.3621 12.3481 Depolar (P) -- 0.7500 0.7007 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 4 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.02 -0.01 -0.01 5 1 0.00 0.00 0.00 -0.01 -0.01 -0.03 -0.02 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 -0.03 0.01 -0.03 0.01 0.13 -0.10 0.12 11 6 0.02 -0.01 0.02 -0.01 0.02 -0.02 -0.11 0.07 -0.12 12 6 -0.01 0.04 -0.04 -0.01 0.02 -0.05 0.01 0.00 0.00 13 6 0.01 0.04 0.04 -0.01 -0.02 -0.05 -0.01 0.00 0.00 14 6 -0.02 -0.01 -0.02 -0.01 -0.02 -0.02 0.11 0.07 0.12 15 6 0.03 0.03 0.03 0.01 0.03 0.01 -0.13 -0.10 -0.12 16 1 0.03 -0.13 0.02 -0.03 0.04 -0.01 -0.10 0.42 -0.05 17 1 -0.03 -0.02 -0.04 0.00 0.02 0.01 0.12 0.09 0.20 18 1 0.35 -0.23 0.23 0.35 -0.19 0.25 0.18 -0.09 0.15 19 1 -0.35 -0.23 -0.23 0.35 0.19 0.25 -0.18 -0.09 -0.15 20 1 0.03 -0.02 0.04 0.00 -0.02 0.01 -0.12 0.09 -0.20 21 1 -0.03 -0.13 -0.02 -0.03 -0.04 -0.01 0.10 0.42 0.05 22 1 0.22 -0.19 -0.40 -0.21 0.16 0.44 0.09 -0.03 -0.32 23 1 -0.22 -0.19 0.40 -0.21 -0.16 0.44 -0.09 -0.03 0.32 52 53 54 A A A Frequencies -- 1980.7152 2064.5439 3206.8401 Red. masses -- 12.7058 12.3338 1.0742 Frc consts -- 29.3695 30.9738 6.5087 IR Inten -- 637.9228 229.8941 9.0422 Raman Activ -- 34.3168 96.4127 54.1743 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.00 2 6 0.02 -0.05 0.02 0.03 -0.04 0.02 0.00 0.00 0.00 3 6 -0.02 -0.05 -0.02 0.03 0.04 0.02 0.00 0.00 0.00 4 1 -0.05 0.09 -0.05 -0.08 0.13 -0.03 0.00 0.00 0.00 5 1 0.05 0.09 0.05 -0.08 -0.13 -0.03 0.00 0.00 0.00 6 6 -0.22 0.51 -0.16 -0.19 0.54 -0.14 0.00 0.00 0.00 7 6 0.22 0.51 0.16 -0.19 -0.54 -0.14 0.00 0.00 0.00 8 8 -0.13 -0.34 -0.09 0.11 0.32 0.08 0.00 0.00 0.00 9 8 0.13 -0.34 0.09 0.11 -0.32 0.08 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 11 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 14 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 -0.04 0.00 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 18 1 0.02 -0.01 0.03 0.00 0.01 0.01 0.48 0.21 -0.46 19 1 -0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.48 0.21 0.47 20 1 0.04 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 0.01 0.03 -0.04 0.01 -0.04 0.02 0.10 0.03 0.01 23 1 -0.01 0.03 0.04 0.01 0.04 0.02 -0.10 0.03 -0.01 55 56 57 A A A Frequencies -- 3228.0490 3290.0917 3304.7148 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5743 6.9403 7.0226 IR Inten -- 20.7268 3.3009 7.8796 Raman Activ -- 182.1546 18.4133 38.6937 Depolar (P) -- 0.1832 0.7500 0.5740 Depolar (U) -- 0.3096 0.8571 0.7293 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.02 0.04 -0.06 0.02 -0.01 0.06 -0.02 0.01 13 6 -0.03 0.02 0.04 0.06 0.02 0.01 0.06 0.02 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 18 1 0.47 0.20 -0.46 0.05 0.03 -0.06 -0.09 -0.05 0.10 19 1 0.47 -0.20 -0.46 -0.05 0.03 0.06 -0.09 0.05 0.10 20 1 0.00 0.02 0.00 0.01 0.04 0.00 0.01 0.05 0.00 21 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 1 -0.15 -0.05 -0.03 -0.63 -0.25 -0.19 -0.61 -0.25 -0.18 23 1 -0.15 0.05 -0.03 0.62 -0.24 0.19 -0.62 0.25 -0.19 58 59 60 A A A Frequencies -- 3339.3936 3350.3984 3362.7633 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1327 7.1942 7.2865 IR Inten -- 1.1660 4.0941 10.0600 Raman Activ -- 48.9436 88.7534 19.7155 Depolar (P) -- 0.7500 0.7498 0.7500 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.03 0.04 0.02 0.02 0.03 -0.02 -0.01 -0.02 11 6 0.00 -0.03 0.00 0.01 -0.05 -0.01 0.01 -0.05 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.03 0.00 0.01 0.05 -0.01 -0.01 -0.05 0.00 15 6 -0.03 0.03 -0.04 0.02 -0.02 0.03 0.02 -0.01 0.02 16 1 -0.33 -0.31 -0.44 -0.23 -0.22 -0.31 0.17 0.16 0.23 17 1 -0.04 0.32 0.04 -0.07 0.54 0.06 -0.08 0.61 0.07 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.04 0.32 -0.04 -0.07 -0.54 0.06 0.08 0.61 -0.07 21 1 0.33 -0.31 0.44 -0.23 0.22 -0.31 -0.17 0.16 -0.23 22 1 0.02 0.01 0.01 -0.04 -0.02 -0.01 0.03 0.01 0.01 23 1 -0.02 0.01 -0.01 -0.04 0.02 -0.01 -0.03 0.01 -0.01 61 62 63 A A A Frequencies -- 3373.0038 3470.1230 3487.7374 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3630 7.7399 7.8865 IR Inten -- 13.0636 0.1237 1.2554 Raman Activ -- 212.4117 42.8380 73.3536 Depolar (P) -- 0.1480 0.7497 0.1018 Depolar (U) -- 0.2578 0.8570 0.1848 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 4 1 0.00 0.00 0.00 0.22 0.42 0.53 0.21 0.42 0.51 5 1 0.00 0.00 0.00 -0.22 0.41 -0.52 0.22 -0.43 0.53 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.28 0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.06 0.44 0.05 0.00 0.01 0.00 0.00 0.01 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 -0.44 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 21 1 0.28 -0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.097672003.140112628.41165 X 1.00000 -0.00002 0.00152 Y 0.00002 1.00000 0.00002 Z -0.00152 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20228 0.90096 0.68663 1 imaginary frequencies ignored. Zero-point vibrational energy 513162.3 (Joules/Mol) 122.64874 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.07 189.11 223.11 277.19 331.10 (Kelvin) 378.98 381.63 580.27 627.55 696.07 846.13 891.19 914.01 933.55 986.67 1138.83 1165.99 1178.90 1219.75 1239.23 1291.02 1332.65 1349.38 1370.90 1401.15 1453.04 1533.86 1535.65 1578.56 1606.40 1653.30 1670.44 1677.81 1700.83 1710.83 1862.26 1875.16 1895.55 1985.57 2025.26 2043.00 2108.28 2179.79 2199.92 2223.67 2303.37 2381.92 2401.97 2450.08 2482.22 2849.80 2970.41 4613.92 4644.44 4733.70 4754.74 4804.64 4820.47 4838.26 4852.99 4992.73 5018.07 Zero-point correction= 0.195453 (Hartree/Particle) Thermal correction to Energy= 0.204913 Thermal correction to Enthalpy= 0.205857 Thermal correction to Gibbs Free Energy= 0.159904 Sum of electronic and zero-point Energies= -605.408138 Sum of electronic and thermal Energies= -605.398678 Sum of electronic and thermal Enthalpies= -605.397734 Sum of electronic and thermal Free Energies= -605.443687 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.585 37.054 96.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.807 31.092 24.831 Vibration 1 0.595 1.980 5.142 Vibration 2 0.612 1.922 2.925 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.639 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.281472D-73 -73.550565 -169.356434 Total V=0 0.224636D+17 16.351479 37.650671 Vib (Bot) 0.299479D-87 -87.523634 -201.530615 Vib (Bot) 1 0.487396D+01 0.687882 1.583906 Vib (Bot) 2 0.155049D+01 0.190470 0.438574 Vib (Bot) 3 0.130564D+01 0.115822 0.266690 Vib (Bot) 4 0.103785D+01 0.016136 0.037153 Vib (Bot) 5 0.855830D+00 -0.067612 -0.155683 Vib (Bot) 6 0.736159D+00 -0.133029 -0.306310 Vib (Bot) 7 0.730366D+00 -0.136460 -0.314210 Vib (Bot) 8 0.440867D+00 -0.355693 -0.819012 Vib (Bot) 9 0.397545D+00 -0.400613 -0.922446 Vib (Bot) 10 0.344571D+00 -0.462722 -1.065456 Vib (Bot) 11 0.257013D+00 -0.590045 -1.358628 Vib (Bot) 12 0.236243D+00 -0.626641 -1.442895 Vib (V=0) 0.239007D+03 2.378410 5.476491 Vib (V=0) 1 0.539953D+01 0.732356 1.686313 Vib (V=0) 2 0.212912D+01 0.328200 0.755709 Vib (V=0) 3 0.189810D+01 0.278319 0.640854 Vib (V=0) 4 0.165201D+01 0.218014 0.501995 Vib (V=0) 5 0.149118D+01 0.173531 0.399570 Vib (V=0) 6 0.138990D+01 0.142985 0.329235 Vib (V=0) 7 0.138512D+01 0.141487 0.325785 Vib (V=0) 8 0.116661D+01 0.066924 0.154099 Vib (V=0) 9 0.113878D+01 0.056441 0.129959 Vib (V=0) 10 0.110723D+01 0.044238 0.101862 Vib (V=0) 11 0.106219D+01 0.026202 0.060331 Vib (V=0) 12 0.105300D+01 0.022429 0.051645 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100636D+07 6.002753 13.821850 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004477 -0.000006929 -0.000002892 2 6 -0.000010663 -0.000009094 -0.000022336 3 6 0.000009212 0.000004579 0.000048944 4 1 0.000004587 0.000000699 0.000005080 5 1 -0.000010162 0.000014410 -0.000019020 6 6 0.000010574 -0.000006282 0.000004804 7 6 -0.000020014 -0.000025003 -0.000021895 8 8 0.000008115 0.000032426 0.000006862 9 8 -0.000000381 -0.000000896 -0.000002445 10 6 -0.000011368 0.000011827 -0.000011983 11 6 0.000006975 -0.000007569 0.000009339 12 6 -0.000002180 0.000005994 0.000002347 13 6 0.000003029 -0.000000094 0.000001797 14 6 -0.000013228 -0.000008147 -0.000020456 15 6 0.000026238 -0.000001651 0.000009584 16 1 -0.000001896 0.000000214 0.000000279 17 1 0.000001324 0.000000006 -0.000000184 18 1 -0.000002033 0.000001061 -0.000000764 19 1 0.000001769 -0.000000406 0.000000690 20 1 0.000002455 0.000001135 0.000001876 21 1 -0.000000119 -0.000000707 0.000001116 22 1 -0.000003622 -0.000003067 -0.000001638 23 1 -0.000003089 -0.000002506 0.000010896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048944 RMS 0.000011508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026043 RMS 0.000002441 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01864 0.00017 0.00114 0.00273 0.00274 Eigenvalues --- 0.00362 0.00426 0.00428 0.00725 0.00755 Eigenvalues --- 0.00778 0.00964 0.00975 0.01194 0.01225 Eigenvalues --- 0.01268 0.01429 0.01463 0.01653 0.01660 Eigenvalues --- 0.01734 0.01757 0.02037 0.02068 0.02178 Eigenvalues --- 0.02371 0.02860 0.02910 0.02999 0.03362 Eigenvalues --- 0.03624 0.04306 0.04321 0.04979 0.05819 Eigenvalues --- 0.06541 0.06974 0.07466 0.09094 0.10642 Eigenvalues --- 0.11164 0.11247 0.11290 0.15933 0.18876 Eigenvalues --- 0.20709 0.21406 0.22973 0.26068 0.27972 Eigenvalues --- 0.28102 0.29613 0.30528 0.30808 0.31360 Eigenvalues --- 0.34942 0.36598 0.37019 0.39648 0.39788 Eigenvalues --- 0.46648 0.80749 0.81883 Eigenvectors required to have negative eigenvalues: R15 R9 R17 R11 R19 1 0.31610 0.31519 0.22389 0.22268 0.16698 R20 R28 R14 R10 R23 1 0.16556 0.16423 0.16384 0.16381 0.16324 Angle between quadratic step and forces= 84.17 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020221 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63714 0.00000 0.00000 0.00001 0.00001 2.63715 R2 2.63714 0.00001 0.00000 0.00001 0.00001 2.63715 R3 5.02760 0.00000 0.00000 -0.00126 -0.00126 5.02634 R4 5.02391 0.00000 0.00000 0.00243 0.00243 5.02633 R5 2.59483 0.00001 0.00000 0.00001 0.00001 2.59484 R6 2.00938 0.00000 0.00000 -0.00002 -0.00002 2.00937 R7 2.79948 0.00000 0.00000 0.00003 0.00003 2.79951 R8 5.15449 0.00000 0.00000 0.00017 0.00017 5.15465 R9 4.27175 0.00000 0.00000 0.00041 0.00041 4.27215 R10 5.49167 0.00000 0.00000 0.00043 0.00043 5.49210 R11 4.98386 0.00000 0.00000 0.00039 0.00039 4.98425 R12 2.00930 0.00002 0.00000 0.00006 0.00006 2.00937 R13 2.79957 -0.00001 0.00000 -0.00005 -0.00005 2.79951 R14 5.49225 0.00000 0.00000 -0.00015 -0.00015 5.49210 R15 4.27243 0.00000 0.00000 -0.00028 -0.00028 4.27216 R16 5.15503 -0.00001 0.00000 -0.00038 -0.00038 5.15465 R17 4.98458 0.00000 0.00000 -0.00033 -0.00033 4.98425 R18 5.23306 0.00000 0.00000 0.00013 0.00013 5.23319 R19 4.73651 0.00000 0.00000 0.00007 0.00007 4.73658 R20 4.73670 0.00000 0.00000 -0.00012 -0.00012 4.73658 R21 5.23375 0.00000 0.00000 -0.00056 -0.00056 5.23319 R22 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R23 5.35878 0.00000 0.00000 0.00063 0.00063 5.35941 R24 5.51043 0.00000 0.00000 0.00056 0.00056 5.51099 R25 4.58298 0.00000 0.00000 0.00122 0.00122 4.58420 R26 2.25095 0.00003 0.00000 0.00003 0.00003 2.25098 R27 5.51090 0.00000 0.00000 0.00009 0.00009 5.51099 R28 5.35972 0.00000 0.00000 -0.00031 -0.00031 5.35941 R29 4.58453 0.00000 0.00000 -0.00032 -0.00032 4.58421 R30 5.07878 0.00001 0.00000 0.00052 0.00052 5.07931 R31 5.07900 0.00000 0.00000 0.00031 0.00031 5.07931 R32 2.58899 0.00001 0.00000 0.00000 0.00000 2.58899 R33 2.64107 0.00000 0.00000 0.00000 0.00000 2.64107 R34 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 R35 2.87016 0.00000 0.00000 -0.00001 -0.00001 2.87016 R36 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R37 2.94576 0.00000 0.00000 -0.00001 -0.00001 2.94575 R38 2.04992 0.00000 0.00000 0.00001 0.00001 2.04993 R39 2.03895 0.00000 0.00000 0.00002 0.00002 2.03897 R40 2.87014 0.00001 0.00000 0.00002 0.00002 2.87016 R41 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R42 2.03899 0.00000 0.00000 -0.00002 -0.00002 2.03897 R43 2.58903 -0.00001 0.00000 -0.00004 -0.00004 2.58899 R44 2.02952 0.00000 0.00000 0.00000 0.00000 2.02953 R45 2.02796 0.00000 0.00000 0.00000 0.00000 2.02796 A1 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A2 1.87969 0.00000 0.00000 -0.00027 -0.00027 1.87942 A3 1.87935 0.00000 0.00000 0.00007 0.00007 1.87942 A4 0.91762 0.00000 0.00000 -0.00011 -0.00011 0.91751 A5 2.20944 0.00000 0.00000 0.00007 0.00007 2.20951 A6 1.88509 0.00000 0.00000 -0.00002 -0.00002 1.88507 A7 1.57542 0.00000 0.00000 -0.00014 -0.00014 1.57528 A8 1.87462 0.00000 0.00000 -0.00005 -0.00005 1.87457 A9 1.60267 0.00000 0.00000 0.00008 0.00008 1.60275 A10 2.28941 0.00000 0.00000 -0.00008 -0.00008 2.28932 A11 2.08969 0.00000 0.00000 0.00000 0.00000 2.08969 A12 2.10973 0.00000 0.00000 -0.00023 -0.00023 2.10950 A13 1.31802 0.00000 0.00000 -0.00021 -0.00021 1.31781 A14 2.19441 0.00000 0.00000 0.00008 0.00008 2.19448 A15 1.53318 0.00000 0.00000 0.00022 0.00022 1.53340 A16 0.91673 0.00000 0.00000 -0.00007 -0.00007 0.91666 A17 0.81277 0.00000 0.00000 -0.00004 -0.00004 0.81273 A18 0.81518 0.00000 0.00000 -0.00006 -0.00006 0.81512 A19 2.20956 0.00000 0.00000 -0.00004 -0.00004 2.20951 A20 1.88504 0.00000 0.00000 0.00003 0.00003 1.88507 A21 1.60283 0.00000 0.00000 -0.00009 -0.00009 1.60275 A22 1.87453 0.00000 0.00000 0.00004 0.00004 1.87457 A23 1.57514 0.00000 0.00000 0.00014 0.00014 1.57528 A24 2.28925 0.00000 0.00000 0.00008 0.00008 2.28932 A25 2.08972 0.00000 0.00000 -0.00003 -0.00003 2.08969 A26 2.10939 0.00000 0.00000 0.00011 0.00011 2.10950 A27 1.31767 0.00000 0.00000 0.00014 0.00014 1.31781 A28 2.19443 0.00000 0.00000 0.00006 0.00006 2.19448 A29 1.53355 0.00000 0.00000 -0.00016 -0.00016 1.53340 A30 0.91660 0.00000 0.00000 0.00006 0.00006 0.91666 A31 0.81509 0.00000 0.00000 0.00003 0.00003 0.81512 A32 0.81267 0.00000 0.00000 0.00006 0.00006 0.81273 A33 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A34 2.13313 0.00000 0.00000 0.00000 0.00000 2.13313 A35 1.97329 0.00000 0.00000 0.00018 0.00018 1.97347 A36 1.53541 0.00000 0.00000 0.00033 0.00033 1.53573 A37 2.28816 0.00000 0.00000 0.00000 0.00000 2.28816 A38 1.66908 0.00000 0.00000 -0.00004 -0.00004 1.66904 A39 1.79169 0.00000 0.00000 -0.00008 -0.00008 1.79161 A40 1.81668 0.00000 0.00000 -0.00022 -0.00022 1.81647 A41 0.83264 0.00000 0.00000 -0.00014 -0.00014 0.83250 A42 1.86172 0.00000 0.00000 0.00000 0.00000 1.86172 A43 2.13311 0.00000 0.00000 0.00002 0.00002 2.13313 A44 1.53590 0.00000 0.00000 -0.00017 -0.00017 1.53574 A45 1.97354 0.00000 0.00000 -0.00007 -0.00007 1.97347 A46 2.28818 0.00000 0.00000 -0.00002 -0.00002 2.28816 A47 1.66914 0.00000 0.00000 -0.00009 -0.00010 1.66904 A48 1.81628 0.00000 0.00000 0.00019 0.00019 1.81647 A49 1.79158 0.00000 0.00000 0.00003 0.00003 1.79161 A50 0.83244 0.00000 0.00000 0.00006 0.00006 0.83250 A51 1.56638 0.00000 0.00000 -0.00007 -0.00007 1.56631 A52 1.96595 0.00000 0.00000 0.00001 0.00001 1.96596 A53 1.79719 0.00000 0.00000 0.00003 0.00003 1.79722 A54 1.57827 0.00000 0.00000 0.00004 0.00004 1.57831 A55 2.07680 0.00000 0.00000 -0.00002 -0.00002 2.07678 A56 2.09581 0.00000 0.00000 0.00003 0.00003 2.09583 A57 2.08352 0.00000 0.00000 0.00000 0.00000 2.08352 A58 0.84491 0.00000 0.00000 -0.00007 -0.00007 0.84483 A59 2.14860 0.00000 0.00000 0.00001 0.00001 2.14861 A60 1.43062 0.00000 0.00000 -0.00006 -0.00006 1.43055 A61 2.17833 0.00000 0.00000 -0.00019 -0.00019 2.17815 A62 1.51519 0.00000 0.00000 0.00016 0.00016 1.51535 A63 2.08749 0.00000 0.00000 -0.00004 -0.00004 2.08745 A64 2.09541 0.00000 0.00000 0.00002 0.00002 2.09544 A65 2.02425 0.00000 0.00000 0.00003 0.00003 2.02428 A66 1.53911 0.00000 0.00000 -0.00027 -0.00027 1.53884 A67 2.71879 0.00000 0.00000 0.00005 0.00005 2.71884 A68 1.43837 0.00000 0.00000 0.00030 0.00030 1.43866 A69 1.69681 0.00000 0.00000 -0.00050 -0.00050 1.69632 A70 2.65899 0.00000 0.00000 0.00054 0.00054 2.65953 A71 1.96503 0.00000 0.00000 0.00001 0.00001 1.96504 A72 1.84982 0.00000 0.00000 -0.00004 -0.00004 1.84978 A73 1.94443 0.00000 0.00000 0.00001 0.00001 1.94444 A74 1.89409 0.00000 0.00000 -0.00001 -0.00001 1.89408 A75 1.94900 0.00000 0.00000 0.00003 0.00003 1.94903 A76 1.85452 0.00000 0.00000 -0.00001 -0.00001 1.85452 A77 1.53857 0.00000 0.00000 0.00027 0.00027 1.53884 A78 2.71894 0.00000 0.00000 -0.00010 -0.00010 2.71884 A79 1.43885 0.00000 0.00000 -0.00019 -0.00019 1.43866 A80 1.69583 0.00000 0.00000 0.00049 0.00049 1.69632 A81 2.66000 0.00000 0.00000 -0.00047 -0.00047 2.65953 A82 1.96504 0.00000 0.00000 0.00000 0.00000 1.96504 A83 1.89408 0.00000 0.00000 -0.00001 -0.00001 1.89408 A84 1.94905 0.00000 0.00000 -0.00002 -0.00002 1.94903 A85 1.84976 0.00000 0.00000 0.00002 0.00002 1.84978 A86 1.94442 0.00000 0.00000 0.00002 0.00002 1.94444 A87 1.85453 0.00000 0.00000 -0.00002 -0.00002 1.85452 A88 0.84480 0.00000 0.00000 0.00004 0.00004 0.84483 A89 2.14852 0.00000 0.00000 0.00008 0.00008 2.14861 A90 1.43051 0.00000 0.00000 0.00004 0.00004 1.43055 A91 2.17814 0.00000 0.00000 0.00001 0.00001 2.17815 A92 1.51556 0.00000 0.00000 -0.00021 -0.00021 1.51535 A93 2.08741 0.00000 0.00000 0.00005 0.00005 2.08745 A94 2.02432 0.00000 0.00000 -0.00004 -0.00004 2.02428 A95 2.09541 0.00000 0.00000 0.00002 0.00002 2.09544 A96 1.56624 0.00000 0.00000 0.00007 0.00007 1.56631 A97 1.96605 0.00000 0.00000 -0.00009 -0.00009 1.96596 A98 1.79721 0.00000 0.00000 0.00001 0.00001 1.79722 A99 1.57846 0.00000 0.00000 -0.00015 -0.00015 1.57831 A100 2.07674 0.00000 0.00000 0.00004 0.00004 2.07678 A101 2.08354 0.00000 0.00000 -0.00002 -0.00002 2.08352 A102 2.09586 0.00000 0.00000 -0.00002 -0.00002 2.09583 A103 0.87537 0.00001 0.00000 0.00008 0.00008 0.87545 A104 1.91282 0.00000 0.00000 0.00055 0.00055 1.91337 A105 2.16031 0.00000 0.00000 -0.00003 -0.00003 2.16029 A106 0.87569 0.00000 0.00000 -0.00025 -0.00025 0.87545 A107 1.91401 0.00000 0.00000 -0.00064 -0.00064 1.91337 A108 2.16043 0.00000 0.00000 -0.00014 -0.00014 2.16029 D1 -0.11742 0.00000 0.00000 0.00014 0.00014 -0.11728 D2 3.04218 0.00000 0.00000 0.00011 0.00011 3.04229 D3 -1.08812 0.00000 0.00000 0.00018 0.00018 -1.08794 D4 -1.40139 0.00000 0.00000 0.00006 0.00006 -1.40133 D5 1.08984 0.00000 0.00000 0.00038 0.00038 1.09022 D6 -2.03374 0.00000 0.00000 0.00035 0.00035 -2.03339 D7 0.11914 0.00000 0.00000 0.00042 0.00042 0.11956 D8 -0.19413 0.00000 0.00000 0.00030 0.00030 -0.19383 D9 0.11729 0.00000 0.00000 -0.00001 -0.00001 0.11728 D10 -3.04226 0.00000 0.00000 -0.00003 -0.00003 -3.04229 D11 1.40148 0.00000 0.00000 -0.00015 -0.00015 1.40133 D12 1.08796 0.00000 0.00000 -0.00002 -0.00002 1.08794 D13 -1.09054 0.00000 0.00000 0.00032 0.00032 -1.09022 D14 2.03309 0.00000 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-2.92862 D216 2.40136 0.00000 0.00000 0.00083 0.00083 2.40219 D217 -1.27307 0.00000 0.00000 -0.00025 -0.00025 -1.27332 D218 0.57374 0.00000 0.00000 -0.00041 -0.00041 0.57334 D219 -2.97633 0.00000 0.00000 -0.00033 -0.00033 -2.97665 D220 2.94199 0.00000 0.00000 -0.00025 -0.00025 2.94173 D221 -1.49438 0.00000 0.00000 -0.00041 -0.00041 -1.49479 D222 1.23873 0.00000 0.00000 -0.00033 -0.00033 1.23840 D223 0.93215 0.00000 0.00000 -0.00025 -0.00025 0.93189 D224 2.77896 0.00000 0.00000 -0.00041 -0.00041 2.77855 D225 -0.77111 0.00000 0.00000 -0.00033 -0.00033 -0.77144 D226 -0.61702 0.00000 0.00000 0.00017 0.00017 -0.61686 D227 0.33493 0.00000 0.00000 0.00057 0.00057 0.33551 D228 0.86595 0.00000 0.00000 0.00039 0.00039 0.86634 D229 1.81790 0.00001 0.00000 0.00080 0.00080 1.81870 D230 -1.34803 0.00000 0.00000 0.00038 0.00038 -1.34764 D231 -0.39607 0.00000 0.00000 0.00079 0.00079 -0.39528 D232 2.92826 0.00000 0.00000 0.00036 0.00036 2.92862 D233 -2.40297 0.00000 0.00000 0.00077 0.00077 -2.40220 D234 1.05584 0.00000 0.00000 0.00029 0.00029 1.05612 D235 -1.83650 0.00000 0.00000 0.00030 0.00030 -1.83620 D236 -0.60971 0.00000 0.00000 0.00007 0.00007 -0.60964 D237 2.78115 0.00000 0.00000 0.00008 0.00008 2.78123 D238 2.95712 0.00000 0.00000 0.00000 0.00000 2.95712 D239 0.06479 0.00000 0.00000 0.00001 0.00001 0.06480 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001334 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.725502D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3955 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3955 -DE/DX = 0.0 ! ! R3 R(1,22) 2.6605 -DE/DX = 0.0 ! ! R4 R(1,23) 2.6585 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3731 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0633 -DE/DX = 0.0 ! ! R7 R(2,6) 1.4814 -DE/DX = 0.0 ! ! R8 R(2,10) 2.7276 -DE/DX = 0.0 ! ! R9 R(2,11) 2.2605 -DE/DX = 0.0 ! ! R10 R(2,12) 2.9061 -DE/DX = 0.0 ! ! R11 R(2,17) 2.6373 -DE/DX = 0.0 ! ! R12 R(3,5) 1.0633 -DE/DX = 0.0 ! ! R13 R(3,7) 1.4815 -DE/DX = 0.0 ! ! R14 R(3,13) 2.9064 -DE/DX = 0.0 ! ! R15 R(3,14) 2.2609 -DE/DX = 0.0 ! ! R16 R(3,15) 2.7279 -DE/DX = 0.0 ! ! R17 R(3,20) 2.6377 -DE/DX = 0.0 ! ! R18 R(4,10) 2.7692 -DE/DX = 0.0 ! ! R19 R(4,11) 2.5065 -DE/DX = 0.0 ! ! R20 R(5,14) 2.5066 -DE/DX = 0.0 ! ! R21 R(5,15) 2.7696 -DE/DX = 0.0 ! ! R22 R(6,9) 1.1912 -DE/DX = 0.0 ! ! R23 R(6,11) 2.8357 -DE/DX = 0.0 ! ! R24 R(6,12) 2.916 -DE/DX = 0.0 ! ! R25 R(6,23) 2.4252 -DE/DX = 0.0 ! ! R26 R(7,8) 1.1911 -DE/DX = 0.0 ! ! R27 R(7,13) 2.9162 -DE/DX = 0.0 ! ! R28 R(7,14) 2.8362 -DE/DX = 0.0 ! ! R29 R(7,22) 2.426 -DE/DX = 0.0 ! ! R30 R(8,22) 2.6876 -DE/DX = 0.0 ! ! R31 R(9,23) 2.6877 -DE/DX = 0.0 ! ! R32 R(10,11) 1.37 -DE/DX = 0.0 ! ! R33 R(10,15) 1.3976 -DE/DX = 0.0 ! ! R34 R(10,16) 1.0731 -DE/DX = 0.0 ! ! R35 R(11,12) 1.5188 -DE/DX = 0.0 ! ! R36 R(11,17) 1.074 -DE/DX = 0.0 ! ! R37 R(12,13) 1.5588 -DE/DX = 0.0 ! ! R38 R(12,18) 1.0848 -DE/DX = 0.0 ! ! R39 R(12,23) 1.079 -DE/DX = 0.0 ! ! R40 R(13,14) 1.5188 -DE/DX = 0.0 ! ! R41 R(13,19) 1.0848 -DE/DX = 0.0 ! ! R42 R(13,22) 1.079 -DE/DX = 0.0 ! ! R43 R(14,15) 1.3701 -DE/DX = 0.0 ! ! R44 R(14,20) 1.074 -DE/DX = 0.0 ! ! R45 R(15,21) 1.0731 -DE/DX = 0.0 ! ! A1 A(6,1,7) 110.1958 -DE/DX = 0.0 ! ! A2 A(6,1,22) 107.6986 -DE/DX = 0.0 ! ! A3 A(7,1,23) 107.6789 -DE/DX = 0.0 ! ! A4 A(22,1,23) 52.5758 -DE/DX = 0.0 ! ! A5 A(3,2,4) 126.5918 -DE/DX = 0.0 ! ! A6 A(3,2,6) 108.0074 -DE/DX = 0.0 ! ! A7 A(3,2,10) 90.265 -DE/DX = 0.0 ! ! A8 A(3,2,11) 107.4077 -DE/DX = 0.0 ! ! A9 A(3,2,12) 91.8261 -DE/DX = 0.0 ! ! A10 A(3,2,17) 131.1734 -DE/DX = 0.0 ! ! A11 A(4,2,6) 119.7305 -DE/DX = 0.0 ! ! A12 A(4,2,12) 120.8787 -DE/DX = 0.0 ! ! A13 A(4,2,17) 75.5168 -DE/DX = 0.0 ! ! A14 A(6,2,10) 125.7301 -DE/DX = 0.0 ! ! A15 A(6,2,17) 87.8448 -DE/DX = 0.0 ! ! A16 A(10,2,12) 52.5248 -DE/DX = 0.0 ! ! A17 A(10,2,17) 46.5685 -DE/DX = 0.0 ! ! A18 A(12,2,17) 46.7064 -DE/DX = 0.0 ! ! A19 A(2,3,5) 126.5982 -DE/DX = 0.0 ! ! A20 A(2,3,7) 108.0047 -DE/DX = 0.0 ! ! A21 A(2,3,13) 91.8357 -DE/DX = 0.0 ! ! A22 A(2,3,14) 107.4027 -DE/DX = 0.0 ! ! A23 A(2,3,15) 90.2489 -DE/DX = 0.0 ! ! A24 A(2,3,20) 131.1641 -DE/DX = 0.0 ! ! A25 A(5,3,7) 119.7321 -DE/DX = 0.0 ! ! A26 A(5,3,13) 120.8591 -DE/DX = 0.0 ! ! A27 A(5,3,20) 75.4969 -DE/DX = 0.0 ! ! A28 A(7,3,15) 125.7313 -DE/DX = 0.0 ! ! A29 A(7,3,20) 87.8662 -DE/DX = 0.0 ! ! A30 A(13,3,15) 52.5175 -DE/DX = 0.0 ! ! A31 A(13,3,20) 46.7012 -DE/DX = 0.0 ! ! A32 A(15,3,20) 46.5628 -DE/DX = 0.0 ! ! A33 A(1,6,2) 106.6687 -DE/DX = 0.0 ! ! A34 A(1,6,9) 122.2193 -DE/DX = 0.0 ! ! A35 A(1,6,11) 113.061 -DE/DX = 0.0 ! ! A36 A(1,6,12) 87.9725 -DE/DX = 0.0 ! ! A37 A(2,6,9) 131.102 -DE/DX = 0.0 ! ! A38 A(2,6,23) 95.6312 -DE/DX = 0.0 ! ! A39 A(9,6,11) 102.6561 -DE/DX = 0.0 ! ! A40 A(9,6,12) 104.0883 -DE/DX = 0.0 ! ! A41 A(11,6,23) 47.7066 -DE/DX = 0.0 ! ! A42 A(1,7,3) 106.6687 -DE/DX = 0.0 ! ! A43 A(1,7,8) 122.2183 -DE/DX = 0.0 ! ! A44 A(1,7,13) 88.0007 -DE/DX = 0.0 ! ! A45 A(1,7,14) 113.0754 -DE/DX = 0.0 ! ! A46 A(3,7,8) 131.1031 -DE/DX = 0.0 ! ! A47 A(3,7,22) 95.6344 -DE/DX = 0.0 ! ! A48 A(8,7,13) 104.0652 -DE/DX = 0.0 ! ! A49 A(8,7,14) 102.6498 -DE/DX = 0.0 ! ! A50 A(14,7,22) 47.6951 -DE/DX = 0.0 ! ! A51 A(2,10,15) 89.747 -DE/DX = 0.0 ! ! A52 A(2,10,16) 112.6408 -DE/DX = 0.0 ! ! A53 A(4,10,15) 102.9714 -DE/DX = 0.0 ! ! A54 A(4,10,16) 90.4284 -DE/DX = 0.0 ! ! A55 A(11,10,15) 118.9917 -DE/DX = 0.0 ! ! A56 A(11,10,16) 120.0809 -DE/DX = 0.0 ! ! A57 A(15,10,16) 119.3767 -DE/DX = 0.0 ! ! A58 A(4,11,6) 48.4098 -DE/DX = 0.0 ! ! A59 A(4,11,12) 123.1058 -DE/DX = 0.0 ! ! A60 A(4,11,17) 81.9684 -DE/DX = 0.0 ! ! A61 A(6,11,10) 124.8094 -DE/DX = 0.0 ! ! A62 A(6,11,17) 86.814 -DE/DX = 0.0 ! ! A63 A(10,11,12) 119.6045 -DE/DX = 0.0 ! ! A64 A(10,11,17) 120.0584 -DE/DX = 0.0 ! ! A65 A(12,11,17) 115.9811 -DE/DX = 0.0 ! ! A66 A(2,12,13) 88.1847 -DE/DX = 0.0 ! ! A67 A(2,12,18) 155.7753 -DE/DX = 0.0 ! ! A68 A(2,12,23) 82.4123 -DE/DX = 0.0 ! ! A69 A(6,12,13) 97.2203 -DE/DX = 0.0 ! ! A70 A(6,12,18) 152.3489 -DE/DX = 0.0 ! ! A71 A(11,12,13) 112.588 -DE/DX = 0.0 ! ! A72 A(11,12,18) 105.9871 -DE/DX = 0.0 ! ! A73 A(11,12,23) 111.4075 -DE/DX = 0.0 ! ! A74 A(13,12,18) 108.5233 -DE/DX = 0.0 ! ! A75 A(13,12,23) 111.6693 -DE/DX = 0.0 ! ! A76 A(18,12,23) 106.2563 -DE/DX = 0.0 ! ! A77 A(3,13,12) 88.1535 -DE/DX = 0.0 ! ! A78 A(3,13,19) 155.7836 -DE/DX = 0.0 ! ! A79 A(3,13,22) 82.4403 -DE/DX = 0.0 ! ! A80 A(7,13,12) 97.1639 -DE/DX = 0.0 ! ! A81 A(7,13,19) 152.4069 -DE/DX = 0.0 ! ! A82 A(12,13,14) 112.5883 -DE/DX = 0.0 ! ! A83 A(12,13,19) 108.523 -DE/DX = 0.0 ! ! A84 A(12,13,22) 111.6721 -DE/DX = 0.0 ! ! A85 A(14,13,19) 105.9837 -DE/DX = 0.0 ! ! A86 A(14,13,22) 111.4071 -DE/DX = 0.0 ! ! A87 A(19,13,22) 106.2568 -DE/DX = 0.0 ! ! A88 A(5,14,7) 48.4033 -DE/DX = 0.0 ! ! A89 A(5,14,13) 123.1014 -DE/DX = 0.0 ! ! A90 A(5,14,20) 81.9622 -DE/DX = 0.0 ! ! A91 A(7,14,15) 124.7981 -DE/DX = 0.0 ! ! A92 A(7,14,20) 86.8352 -DE/DX = 0.0 ! ! A93 A(13,14,15) 119.5995 -DE/DX = 0.0 ! ! A94 A(13,14,20) 115.9853 -DE/DX = 0.0 ! ! A95 A(15,14,20) 120.0583 -DE/DX = 0.0 ! ! A96 A(3,15,10) 89.7391 -DE/DX = 0.0 ! ! A97 A(3,15,21) 112.6464 -DE/DX = 0.0 ! ! A98 A(5,15,10) 102.9726 -DE/DX = 0.0 ! ! A99 A(5,15,21) 90.4389 -DE/DX = 0.0 ! ! A100 A(10,15,14) 118.9883 -DE/DX = 0.0 ! ! A101 A(10,15,21) 119.378 -DE/DX = 0.0 ! ! A102 A(14,15,21) 120.0837 -DE/DX = 0.0 ! ! A103 A(1,22,8) 50.1552 -DE/DX = 0.0 ! ! A104 A(1,22,13) 109.5963 -DE/DX = 0.0 ! ! A105 A(8,22,13) 123.7769 -DE/DX = 0.0 ! ! A106 A(1,23,9) 50.1736 -DE/DX = 0.0 ! ! A107 A(1,23,12) 109.6645 -DE/DX = 0.0 ! ! A108 A(9,23,12) 123.7833 -DE/DX = 0.0 ! ! D1 D(7,1,6,2) -6.7279 -DE/DX = 0.0 ! ! D2 D(7,1,6,9) 174.3041 -DE/DX = 0.0 ! ! D3 D(7,1,6,11) -62.3449 -DE/DX = 0.0 ! ! D4 D(7,1,6,12) -80.2938 -DE/DX = 0.0 ! ! D5 D(22,1,6,2) 62.4432 -DE/DX = 0.0 ! ! D6 D(22,1,6,9) -116.5248 -DE/DX = 0.0 ! ! D7 D(22,1,6,11) 6.8262 -DE/DX = 0.0 ! ! D8 D(22,1,6,12) -11.1226 -DE/DX = 0.0 ! ! D9 D(6,1,7,3) 6.7203 -DE/DX = 0.0 ! ! D10 D(6,1,7,8) -174.3087 -DE/DX = 0.0 ! ! D11 D(6,1,7,13) 80.2987 -DE/DX = 0.0 ! ! D12 D(6,1,7,14) 62.3357 -DE/DX = 0.0 ! ! D13 D(23,1,7,3) -62.4834 -DE/DX = 0.0 ! ! D14 D(23,1,7,8) 116.4876 -DE/DX = 0.0 ! ! D15 D(23,1,7,13) 11.0949 -DE/DX = 0.0 ! ! D16 D(23,1,7,14) -6.868 -DE/DX = 0.0 ! ! D17 D(6,1,22,8) -133.6464 -DE/DX = 0.0 ! ! D18 D(6,1,22,13) -15.5119 -DE/DX = 0.0 ! ! D19 D(23,1,22,8) -170.2868 -DE/DX = 0.0 ! ! D20 D(23,1,22,13) -52.1523 -DE/DX = 0.0 ! ! D21 D(7,1,23,9) 133.6526 -DE/DX = 0.0 ! ! D22 D(7,1,23,12) 15.562 -DE/DX = 0.0 ! ! D23 D(22,1,23,9) 170.2563 -DE/DX = 0.0 ! ! D24 D(22,1,23,12) 52.1658 -DE/DX = 0.0 ! ! D25 D(4,2,3,5) -0.001 -DE/DX = 0.0 ! ! D26 D(4,2,3,7) -152.9884 -DE/DX = 0.0 ! ! D27 D(4,2,3,13) 131.5299 -DE/DX = 0.0 ! ! D28 D(4,2,3,14) 104.1108 -DE/DX = 0.0 ! ! D29 D(4,2,3,15) 79.0253 -DE/DX = 0.0 ! ! D30 D(4,2,3,20) 103.5872 -DE/DX = 0.0 ! ! D31 D(6,2,3,5) 152.9747 -DE/DX = 0.0 ! ! D32 D(6,2,3,7) -0.0128 -DE/DX = 0.0 ! ! D33 D(6,2,3,13) -75.4945 -DE/DX = 0.0 ! ! D34 D(6,2,3,14) -102.9135 -DE/DX = 0.0 ! ! D35 D(6,2,3,15) -127.999 -DE/DX = 0.0 ! ! D36 D(6,2,3,20) -103.4372 -DE/DX = 0.0 ! ! D37 D(10,2,3,5) -79.033 -DE/DX = 0.0 ! ! D38 D(10,2,3,7) 127.9796 -DE/DX = 0.0 ! ! D39 D(10,2,3,13) 52.4979 -DE/DX = 0.0 ! ! D40 D(10,2,3,14) 25.0788 -DE/DX = 0.0 ! ! D41 D(10,2,3,15) -0.0067 -DE/DX = 0.0 ! ! D42 D(10,2,3,20) 24.5552 -DE/DX = 0.0 ! ! D43 D(11,2,3,5) -104.1304 -DE/DX = 0.0 ! ! D44 D(11,2,3,7) 102.8821 -DE/DX = 0.0 ! ! D45 D(11,2,3,13) 27.4004 -DE/DX = 0.0 ! ! D46 D(11,2,3,14) -0.0186 -DE/DX = 0.0 ! ! D47 D(11,2,3,15) -25.1041 -DE/DX = 0.0 ! ! D48 D(11,2,3,20) -0.5423 -DE/DX = 0.0 ! ! D49 D(12,2,3,5) -131.5456 -DE/DX = 0.0 ! ! D50 D(12,2,3,7) 75.4669 -DE/DX = 0.0 ! ! D51 D(12,2,3,13) -0.0147 -DE/DX = 0.0 ! ! D52 D(12,2,3,14) -27.4338 -DE/DX = 0.0 ! ! D53 D(12,2,3,15) -52.5193 -DE/DX = 0.0 ! ! D54 D(12,2,3,20) -27.9574 -DE/DX = 0.0 ! ! D55 D(17,2,3,5) -103.624 -DE/DX = 0.0 ! ! D56 D(17,2,3,7) 103.3885 -DE/DX = 0.0 ! ! D57 D(17,2,3,13) 27.9068 -DE/DX = 0.0 ! ! D58 D(17,2,3,14) 0.4878 -DE/DX = 0.0 ! ! D59 D(17,2,3,15) -24.5978 -DE/DX = 0.0 ! ! D60 D(17,2,3,20) -0.0359 -DE/DX = 0.0 ! ! D61 D(3,2,6,1) 4.0501 -DE/DX = 0.0 ! ! D62 D(3,2,6,9) -177.1085 -DE/DX = 0.0 ! ! D63 D(3,2,6,23) 88.9758 -DE/DX = 0.0 ! ! D64 D(4,2,6,1) 159.2083 -DE/DX = 0.0 ! ! D65 D(4,2,6,9) -21.9504 -DE/DX = 0.0 ! ! D66 D(4,2,6,23) -115.866 -DE/DX = 0.0 ! ! D67 D(10,2,6,1) -99.8265 -DE/DX = 0.0 ! ! D68 D(10,2,6,9) 79.0149 -DE/DX = 0.0 ! ! D69 D(10,2,6,23) -14.9008 -DE/DX = 0.0 ! ! D70 D(17,2,6,1) -128.833 -DE/DX = 0.0 ! ! D71 D(17,2,6,9) 50.0083 -DE/DX = 0.0 ! ! D72 D(17,2,6,23) -43.9073 -DE/DX = 0.0 ! ! D73 D(3,2,10,15) 0.013 -DE/DX = 0.0 ! ! D74 D(3,2,10,16) 121.9964 -DE/DX = 0.0 ! ! D75 D(6,2,10,15) 112.604 -DE/DX = 0.0 ! ! D76 D(6,2,10,16) -125.4126 -DE/DX = 0.0 ! ! D77 D(12,2,10,15) 92.1109 -DE/DX = 0.0 ! ! D78 D(12,2,10,16) -145.9057 -DE/DX = 0.0 ! ! D79 D(17,2,10,15) 154.4605 -DE/DX = 0.0 ! ! D80 D(17,2,10,16) -83.5562 -DE/DX = 0.0 ! ! D81 D(3,2,12,13) 0.0275 -DE/DX = 0.0 ! ! D82 D(3,2,12,18) 134.7929 -DE/DX = 0.0 ! ! D83 D(3,2,12,23) -112.1155 -DE/DX = 0.0 ! ! D84 D(4,2,12,13) -135.532 -DE/DX = 0.0 ! ! D85 D(4,2,12,18) -0.7666 -DE/DX = 0.0 ! ! D86 D(4,2,12,23) 112.325 -DE/DX = 0.0 ! ! D87 D(10,2,12,13) -88.9061 -DE/DX = 0.0 ! ! D88 D(10,2,12,18) 45.8593 -DE/DX = 0.0 ! ! D89 D(10,2,12,23) 158.9509 -DE/DX = 0.0 ! ! D90 D(17,2,12,13) -151.0083 -DE/DX = 0.0 ! ! D91 D(17,2,12,18) -16.2429 -DE/DX = 0.0 ! ! D92 D(17,2,12,23) 96.8487 -DE/DX = 0.0 ! ! D93 D(2,3,7,1) -4.029 -DE/DX = 0.0 ! ! D94 D(2,3,7,8) 177.1263 -DE/DX = 0.0 ! ! D95 D(2,3,7,22) -89.015 -DE/DX = 0.0 ! ! D96 D(5,3,7,1) -159.1997 -DE/DX = 0.0 ! ! D97 D(5,3,7,8) 21.9556 -DE/DX = 0.0 ! ! D98 D(5,3,7,22) 115.8143 -DE/DX = 0.0 ! ! D99 D(15,3,7,1) 99.8245 -DE/DX = 0.0 ! ! D100 D(15,3,7,8) -79.0202 -DE/DX = 0.0 ! ! D101 D(15,3,7,22) 14.8385 -DE/DX = 0.0 ! ! D102 D(20,3,7,1) 128.8522 -DE/DX = 0.0 ! ! D103 D(20,3,7,8) -49.9925 -DE/DX = 0.0 ! ! D104 D(20,3,7,22) 43.8662 -DE/DX = 0.0 ! ! D105 D(2,3,13,12) 0.0275 -DE/DX = 0.0 ! ! D106 D(2,3,13,19) -134.6585 -DE/DX = 0.0 ! ! D107 D(2,3,13,22) 112.1758 -DE/DX = 0.0 ! ! D108 D(5,3,13,12) 135.5912 -DE/DX = 0.0 ! ! D109 D(5,3,13,19) 0.9051 -DE/DX = 0.0 ! ! D110 D(5,3,13,22) -112.2606 -DE/DX = 0.0 ! ! D111 D(15,3,13,12) 88.9331 -DE/DX = 0.0 ! ! D112 D(15,3,13,19) -45.7529 -DE/DX = 0.0 ! ! D113 D(15,3,13,22) -158.9186 -DE/DX = 0.0 ! ! D114 D(20,3,13,12) 151.0339 -DE/DX = 0.0 ! ! D115 D(20,3,13,19) 16.3479 -DE/DX = 0.0 ! ! D116 D(20,3,13,22) -96.8178 -DE/DX = 0.0 ! ! D117 D(2,3,15,10) 0.013 -DE/DX = 0.0 ! ! D118 D(2,3,15,21) -121.9693 -DE/DX = 0.0 ! ! D119 D(7,3,15,10) -112.5624 -DE/DX = 0.0 ! ! D120 D(7,3,15,21) 125.4553 -DE/DX = 0.0 ! ! D121 D(13,3,15,10) -92.1095 -DE/DX = 0.0 ! ! D122 D(13,3,15,21) 145.9082 -DE/DX = 0.0 ! ! D123 D(20,3,15,10) -154.4585 -DE/DX = 0.0 ! ! D124 D(20,3,15,21) 83.5592 -DE/DX = 0.0 ! ! D125 D(2,4,10,11) -61.1983 -DE/DX = 0.0 ! ! D126 D(3,5,14,15) -108.9836 -DE/DX = 0.0 ! ! D127 D(1,6,11,4) 123.1851 -DE/DX = 0.0 ! ! D128 D(1,6,11,10) 80.3604 -DE/DX = 0.0 ! ! D129 D(1,6,11,17) -154.7296 -DE/DX = 0.0 ! ! D130 D(9,6,11,4) -103.2246 -DE/DX = 0.0 ! ! D131 D(9,6,11,10) -146.0493 -DE/DX = 0.0 ! ! D132 D(9,6,11,17) -21.1393 -DE/DX = 0.0 ! ! D133 D(23,6,11,4) 179.6434 -DE/DX = 0.0 ! ! D134 D(23,6,11,10) 136.8187 -DE/DX = 0.0 ! ! D135 D(23,6,11,17) -98.2713 -DE/DX = 0.0 ! ! D136 D(1,6,12,13) 34.6667 -DE/DX = 0.0 ! ! D137 D(1,6,12,18) -124.0552 -DE/DX = 0.0 ! ! D138 D(9,6,12,13) 157.4289 -DE/DX = 0.0 ! ! D139 D(9,6,12,18) -1.2929 -DE/DX = 0.0 ! ! D140 D(1,7,13,12) -34.6194 -DE/DX = 0.0 ! ! D141 D(1,7,13,19) 124.0905 -DE/DX = 0.0 ! ! D142 D(8,7,13,12) -157.3857 -DE/DX = 0.0 ! ! D143 D(8,7,13,19) 1.3243 -DE/DX = 0.0 ! ! D144 D(1,7,14,5) -123.1739 -DE/DX = 0.0 ! ! D145 D(1,7,14,15) -80.3092 -DE/DX = 0.0 ! ! D146 D(1,7,14,20) 154.7684 -DE/DX = 0.0 ! ! D147 D(8,7,14,5) 103.2318 -DE/DX = 0.0 ! ! D148 D(8,7,14,15) 146.0965 -DE/DX = 0.0 ! ! D149 D(8,7,14,20) 21.1741 -DE/DX = 0.0 ! ! D150 D(22,7,14,5) -179.6989 -DE/DX = 0.0 ! ! D151 D(22,7,14,15) -136.8342 -DE/DX = 0.0 ! ! D152 D(22,7,14,20) 98.2434 -DE/DX = 0.0 ! ! D153 D(15,10,11,6) -60.5186 -DE/DX = 0.0 ! ! D154 D(15,10,11,12) 34.9305 -DE/DX = 0.0 ! ! D155 D(15,10,11,17) -169.4324 -DE/DX = 0.0 ! ! D156 D(16,10,11,6) 105.1965 -DE/DX = 0.0 ! ! D157 D(16,10,11,12) -159.3544 -DE/DX = 0.0 ! ! D158 D(16,10,11,17) -3.7173 -DE/DX = 0.0 ! ! D159 D(2,10,15,3) -0.0066 -DE/DX = 0.0 ! ! D160 D(2,10,15,5) 18.0801 -DE/DX = 0.0 ! ! D161 D(2,10,15,14) -49.7676 -DE/DX = 0.0 ! ! D162 D(2,10,15,21) 116.0531 -DE/DX = 0.0 ! ! D163 D(4,10,15,3) -18.1047 -DE/DX = 0.0 ! ! D164 D(4,10,15,5) -0.018 -DE/DX = 0.0 ! ! D165 D(4,10,15,14) -67.8657 -DE/DX = 0.0 ! ! D166 D(4,10,15,21) 97.955 -DE/DX = 0.0 ! ! D167 D(11,10,15,3) 49.7529 -DE/DX = 0.0 ! ! D168 D(11,10,15,5) 67.8396 -DE/DX = 0.0 ! ! D169 D(11,10,15,14) -0.0081 -DE/DX = 0.0 ! ! D170 D(11,10,15,21) 165.8126 -DE/DX = 0.0 ! ! D171 D(16,10,15,3) -116.0642 -DE/DX = 0.0 ! ! D172 D(16,10,15,5) -97.9775 -DE/DX = 0.0 ! ! D173 D(16,10,15,14) -165.8252 -DE/DX = 0.0 ! ! D174 D(16,10,15,21) -0.0045 -DE/DX = 0.0 ! ! D175 D(4,11,12,13) 72.9737 -DE/DX = 0.0 ! ! D176 D(4,11,12,18) -168.5291 -DE/DX = 0.0 ! ! D177 D(4,11,12,23) -53.3723 -DE/DX = 0.0 ! ! D178 D(10,11,12,13) -32.8311 -DE/DX = 0.0 ! ! D179 D(10,11,12,18) 85.6661 -DE/DX = 0.0 ! ! D180 D(10,11,12,23) -159.1771 -DE/DX = 0.0 ! ! D181 D(17,11,12,13) 170.5707 -DE/DX = 0.0 ! ! D182 D(17,11,12,18) -70.9321 -DE/DX = 0.0 ! ! D183 D(17,11,12,23) 44.2247 -DE/DX = 0.0 ! ! D184 D(2,12,13,3) -0.013 -DE/DX = 0.0 ! ! D185 D(2,12,13,7) -28.1418 -DE/DX = 0.0 ! ! D186 D(2,12,13,14) 45.0792 -DE/DX = 0.0 ! ! D187 D(2,12,13,19) 162.0747 -DE/DX = 0.0 ! ! D188 D(2,12,13,22) -81.128 -DE/DX = 0.0 ! ! D189 D(6,12,13,3) 28.111 -DE/DX = 0.0 ! ! D190 D(6,12,13,7) -0.0178 -DE/DX = 0.0 ! ! D191 D(6,12,13,14) 73.2031 -DE/DX = 0.0 ! ! D192 D(6,12,13,19) -169.8014 -DE/DX = 0.0 ! ! D193 D(6,12,13,22) -53.0041 -DE/DX = 0.0 ! ! D194 D(11,12,13,3) -45.1204 -DE/DX = 0.0 ! ! D195 D(11,12,13,7) -73.2492 -DE/DX = 0.0 ! ! D196 D(11,12,13,14) -0.0282 -DE/DX = 0.0 ! ! D197 D(11,12,13,19) 116.9673 -DE/DX = 0.0 ! ! D198 D(11,12,13,22) -126.2354 -DE/DX = 0.0 ! ! D199 D(18,12,13,3) -162.12 -DE/DX = 0.0 ! ! D200 D(18,12,13,7) 169.7512 -DE/DX = 0.0 ! ! D201 D(18,12,13,14) -117.0279 -DE/DX = 0.0 ! ! D202 D(18,12,13,19) -0.0324 -DE/DX = 0.0 ! ! D203 D(18,12,13,22) 116.7649 -DE/DX = 0.0 ! ! D204 D(23,12,13,3) 81.0848 -DE/DX = 0.0 ! ! D205 D(23,12,13,7) 52.956 -DE/DX = 0.0 ! ! D206 D(23,12,13,14) 126.177 -DE/DX = 0.0 ! ! D207 D(23,12,13,19) -116.8275 -DE/DX = 0.0 ! ! D208 D(23,12,13,22) -0.0302 -DE/DX = 0.0 ! ! D209 D(2,12,23,1) 35.343 -DE/DX = 0.0 ! ! D210 D(2,12,23,9) -19.2609 -DE/DX = 0.0 ! ! D211 D(11,12,23,1) 77.2013 -DE/DX = 0.0 ! ! D212 D(11,12,23,9) 22.5973 -DE/DX = 0.0 ! ! D213 D(13,12,23,1) -49.6478 -DE/DX = 0.0 ! ! D214 D(13,12,23,9) -104.2517 -DE/DX = 0.0 ! ! D215 D(18,12,23,1) -167.8083 -DE/DX = 0.0 ! ! D216 D(18,12,23,9) 137.5878 -DE/DX = 0.0 ! ! D217 D(12,13,14,5) -72.9417 -DE/DX = 0.0 ! ! D218 D(12,13,14,15) 32.8731 -DE/DX = 0.0 ! ! D219 D(12,13,14,20) -170.5309 -DE/DX = 0.0 ! ! D220 D(19,13,14,5) 168.5634 -DE/DX = 0.0 ! ! D221 D(19,13,14,15) -85.6218 -DE/DX = 0.0 ! ! D222 D(19,13,14,20) 70.9742 -DE/DX = 0.0 ! ! D223 D(22,13,14,5) 53.408 -DE/DX = 0.0 ! ! D224 D(22,13,14,15) 159.2228 -DE/DX = 0.0 ! ! D225 D(22,13,14,20) -44.1811 -DE/DX = 0.0 ! ! D226 D(3,13,22,1) -35.3529 -DE/DX = 0.0 ! ! D227 D(3,13,22,8) 19.1903 -DE/DX = 0.0 ! ! D228 D(12,13,22,1) 49.615 -DE/DX = 0.0 ! ! D229 D(12,13,22,8) 104.1582 -DE/DX = 0.0 ! ! D230 D(14,13,22,1) -77.2364 -DE/DX = 0.0 ! ! D231 D(14,13,22,8) -22.6932 -DE/DX = 0.0 ! ! D232 D(19,13,22,1) 167.777 -DE/DX = 0.0 ! ! D233 D(19,13,22,8) -137.6798 -DE/DX = 0.0 ! ! D234 D(7,14,15,10) 60.495 -DE/DX = 0.0 ! ! D235 D(7,14,15,21) -105.2235 -DE/DX = 0.0 ! ! D236 D(13,14,15,10) -34.9336 -DE/DX = 0.0 ! ! D237 D(13,14,15,21) 159.3479 -DE/DX = 0.0 ! ! D238 D(20,14,15,10) 169.4307 -DE/DX = 0.0 ! ! D239 D(20,14,15,21) 3.7122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-268|Freq|RHF|3-21G|C10H10O3|MF2310|15-Mar-2013|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|O,1.96712,0.00049,0.392653|C,0.386055,-0.686672,-1.142305 |C,0.385751,0.686454,-1.142584|H,0.076362,-1.320758,-1.937714|H,0.0758 29,1.32015,-1.938158|C,1.43812,-1.144216,-0.205061|C,1.437452,1.144792 ,-0.205249|O,1.816265,2.239517,0.072087|O,1.817619,-2.238694,0.072386| C,-2.2975,-0.699782,-0.65408|C,-1.371823,-1.363084,0.107594|C,-0.94053 5,-0.779045,1.441654|C,-0.941679,0.779785,1.441257|C,-1.373162,1.36251 3,0.106702|C,-2.298155,0.69781,-0.654624|H,-2.851781,-1.226767,-1.4068 8|H,-1.24167,-2.423071,-0.006075|H,-1.668482,-1.124015,2.168163|H,-1.6 70547,1.124053,2.167184|H,-1.24392,2.422523,-0.007754|H,-2.852863,1.22 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WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 11:09:51 2013.